#------------------------------------------------------------------------------
#$Date: 2008-06-16 10:07:15 +0300 (Mon, 16 Jun 2008) $
#$Revision: 511 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/2103654-head.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2103654
loop_
_publ_author_name
'Vieira, L. G.'
'Hernandez, O.'
'Ribeiro, J. L.'
'Cousson, A.'
'Kiat, J.-M.'
'Chaves, M. R.'
'Almeida, A.'
'Klöpperpieper, A.'
_publ_section_title
;
 Structure of the X-phase of 38% brominated betaine calcium chloride
 dihydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              296
_journal_page_last               302
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         '(C5 H11 N O2), (Ca Cl1.23 Br0.77), 2(H2 O)'
_chemical_formula_sum            'C5 H15 Br0.77 Ca1 Cl1.23 N1 O4'
_chemical_formula_weight         298.4
_chemical_name_common            BCCDBr(38%)
_chemical_name_systematic
;
38% Brominated Betaine Calcium Chloride Dihydrate
;
_space_group_IT_number           ?
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  ?
_symmetry_space_group_name_H-M   ?
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.04(3)
_cell_length_b                   10.22(3)
_cell_length_c                   10.55(2)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      14.07
_cell_volume                     1190(6)
_computing_data_reduction        'PRON (Scherf, 1998)'
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_diffrn_ambient_temperature      20
_diffrn_measurement_device_type
'       Orphée reactor (Saclay, France): 5C2 four-circle'
_diffrn_measurement_method       '        ω scans'
_diffrn_radiation_monochromator  copper_(2_2_0)
_diffrn_radiation_source         Orph\'ee_reactor_Saclay_France
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     .8308
_diffrn_reflns_av_R_equivalents  .058
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2687
_diffrn_reflns_theta_max         37.92
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_time  450
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .45
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             603.8
_exptl_crystal_size_max          2.0
_exptl_crystal_size_mid          2.0
_exptl_crystal_size_min          2.0
_refine_diff_density_max         1.32
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0715
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           userblock
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1569
_refine_ls_R_factor_gt           .0508
_refine_ls_shift/su_max          .072778
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
 1.30    -1.12    0.889
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0405
_reflns_number_gt                2275
_reflns_number_total             2687
_reflns_threshold_expression     'F ² > 3σ(F ²)'
_[local]_cod_data_source_file    lc0032.cif
_[local]_cod_data_source_block   20k
_[local]_cod_cif_authors_sg_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x+1/2,-y,z+1/2
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
8 0 0
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 6.6460 0 Sears_(1992)
O 5.803 0 Sears_(1992)
N 9.36 0 Sears_(1992)
H -3.7390 0 Sears_(1992)
Ca 4.70 0 Sears_(1992)
Cl 9.577 0 Sears_(1992)
Br 6.795 0 Sears_(1992)
loop_
_atom_site_label
_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_type_symbol
Ca0 .1923(2) .2631(3) .2258(2) .0088 Uani 1.0000 CA
N0 .48460(10) .20595(13) .67561(12) .0060 Uani 1.0000 N
Cl1 .3074(3) .4513(3) .0776(3) .0072 Uani .578(8) CL
Br1 .3124(6) .4395(6) .0676(5) .0027 Uani .422(8) BR
Cl2 .2999(3) .0496(3) .1040(2) .0072 Uani .649(7) CL
Br2 .3015(7) .0566(8) .0894(6) .0027 Uani .351(7) BR
O1 .53600(17) .2525(3) .4136(2) .0095 Uani 1.0000 O
O2 .34021(18) .2791(2) .3715(2) .0107 Uani 1.0000 O
O31 .0825(2) .4365(3) .3208(3) .0167 Uani 1.0000 O
O32 .0896(2) .1286(3) .3735(2) .0140 Uani 1.0000 O
C1 .42523(16) .1960(2) .80237(17) .0103 Uani 1.0000 C
C21 .58739(17) .2998(2) .68580(19) .0130 Uani 1.0000 C
C22 .53025(18) .0736(2) .63900(19) .0119 Uani 1.0000 C
C3 .38999(14) .2518(2) .58341(17) .0067 Uani 1.0000 C
C4 .42674(14) .26050(18) .44441(16) .0055 Uani 1.0000 C
H11 .3515(4) .1250(6) .7966(4) .0247 Uani 1.0000 H
H12 .3884(5) .2898(5) .8306(5) .0273 Uani 1.0000 H
H2 .4927(5) .1629(6) .8693(5) .0299 Uani 1.0000 H
H31 .6351(4) .3061(7) .5953(5) .0310 Uani 1.0000 H
H32 .5817(5) .0808(5) .5511(5) .0296 Uani 1.0000 H
H41 .5515(6) .3941(5) .7124(7) .0370 Uani 1.0000 H
H42 .4530(5) .0097(5) .6286(7) .0322 Uani 1.0000 H
H51 .6479(5) .2640(8) .7605(6) .0386 Uani 1.0000 H
H52 .5890(6) .0386(6) .7143(5) .0351 Uani 1.0000 H
H61 .3149(4) .1833(5) .5910(4) .0221 Uani 1.0000 H
H62 .3586(5) .3481(5) .6145(5) .0256 Uani 1.0000 H
H71 -.0020(4) .4269(6) .3415(6) .0314 Uani 1.0000 H
H72 .0033(4) .1179(5) .3845(5) .02790 Uani 1.0000 H
H81 .1204(5) .4715(6) .3970(6) .0329 Uani 1.0000 H
H82 .1279(5) .0788(6) .4409(5) .0283 Uani 1.0000 H
