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# Test case based on ic050050asi20050113_112336.cif
#
# Multiplicity ratio 10 does not divide multiplicity of a general
# position 36 -- this cannot be. at
# /home/saulius/src/cif-tools/trunk/CIFData/CIFCellContents.pm line 317.
data_mnncn
loop_
_publ_author_name
'Xiaohui Liu'
'Manuel Krott'
'Paul M\"uller'
'Chunhua Hu'
'Heiko Lueken'
'Richard Dronskowski'
_publ_section_title
;
Synthesis, Crystal Structure, and Properties of MnNCN, the First
Carbodiimide of a Magnetic Transition Metal
;
_journal_name_full
'Inorganic Chemistry'
_journal_volume 44
_journal_page_first 3001
_journal_page_last 3003
_journal_year 2005
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common 'Manganese carbodiimide'
_chemical_formula_moiety ?
_chemical_formula_sum
'C Mn N2'
_chemical_formula_weight 94.97
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0033 0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N' 'N' 0.0061 0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Mn' 'Mn' 0.3368 0.7283
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting trigonal
_symmetry_space_group_name_H-M 'R 3 2'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
_cell_length_a 3.3583(4)
_cell_length_b 3.3583(4)
_cell_length_c 14.3468(19)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 120.00
_cell_volume 140.13(3)
_cell_formula_units_Z 3
_cell_measurement_temperature 293(2)
_cell_measurement_reflns_used ?
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description ?
_exptl_crystal_colour 'green'
_exptl_crystal_size_max ?
_exptl_crystal_size_mid ?
_exptl_crystal_size_min ?
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 3.376
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 135
_exptl_absorpt_coefficient_mu 6.574
_exptl_absorpt_correction_type ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 293(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type ?
_diffrn_measurement_method ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 610
_diffrn_reflns_av_R_equivalents 0.0506
_diffrn_reflns_av_sigmaI/netI 0.0196
_diffrn_reflns_limit_h_min -4
_diffrn_reflns_limit_h_max 4
_diffrn_reflns_limit_k_min -4
_diffrn_reflns_limit_k_max 4
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_theta_min 4.26
_diffrn_reflns_theta_max 30.36
_reflns_number_total 68
_reflns_number_gt 68
_reflns_threshold_expression >2sigma(I)
_computing_data_collection ?
_computing_cell_refinement ?
_computing_data_reduction ?
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics ?
_computing_publication_material ?
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 68
_refine_ls_number_parameters 8
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0251
_refine_ls_R_factor_gt 0.0251
_refine_ls_wR_factor_ref 0.0594
_refine_ls_wR_factor_gt 0.0593
_refine_ls_goodness_of_fit_ref 1.166
_refine_ls_restrained_S_all 1.166
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.3333 0.6667 0.6667 0.0092(4) Uani 1 d S . .
C C 0.0000 0.0000 0.5000 0.0085(11) Uani 1 d S . .
N N 0.0000 0.0000 0.5855(3) 0.0115(8) Uani 1 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn 0.0096(4) 0.0096(4) 0.0084(5) 0.000 0.000 0.0048(2)
C 0.0063(16) 0.0063(16) 0.013(3) 0.000 0.000 0.0031(8)
N 0.0122(12) 0.0122(12) 0.0101(15) 0.000 0.000 0.0061(6)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn N 2.262(2) . ?
Mn N 2.262(2) 1_565 ?
Mn N 2.262(2) 1_665 ?
Mn N 2.262(2) 25_556 ?
Mn N 2.262(2) 25_566 ?
Mn N 2.262(2) 25_456 ?
C N 1.227(4) 19_556 ?
C N 1.227(4) . ?
N Mn 2.262(2) 1_445 ?
N Mn 2.262(2) 1_545 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N Mn N 95.88(12) . 1_565 ?
N Mn N 95.88(11) . 1_665 ?
N Mn N 95.88(11) 1_565 1_665 ?
N Mn N 84.12(12) . 25_556 ?
N Mn N 180.0 1_565 25_556 ?
N Mn N 84.12(11) 1_665 25_556 ?
N Mn N 179.999(1) . 25_566 ?
N Mn N 84.12(12) 1_565 25_566 ?
N Mn N 84.12(11) 1_665 25_566 ?
N Mn N 95.88(12) 25_556 25_566 ?
N Mn N 84.12(12) . 25_456 ?
N Mn N 84.12(12) 1_565 25_456 ?
N Mn N 180.0 1_665 25_456 ?
N Mn N 95.88(11) 25_556 25_456 ?
N Mn N 95.88(11) 25_566 25_456 ?
N C N 180.0 19_556 . ?
C N Mn 120.98(9) . 1_445 ?
C N Mn 120.98(9) . 1_545 ?
Mn N Mn 95.88(12) 1_445 1_545 ?
C N Mn 120.98(9) . . ?
Mn N Mn 95.88(12) 1_445 . ?
Mn N Mn 95.88(12) 1_545 . ?
_diffrn_measured_fraction_theta_max 0.313
_diffrn_reflns_theta_full 30.36
_diffrn_measured_fraction_theta_full 0.313
_refine_diff_density_max 1.707
_refine_diff_density_min -0.401
_refine_diff_density_rms 0.181
|
