Structure of the X-phase of 38% brominated betaine calcium chloride dihydrate
Vieira, L. G.; Hernandez, O.; Ribeiro, J. L.; Cousson, A.; Kiat, J.-M.; Chaves, M. R.; Almeida, A.; Klöpperpieper, A.; Acta Crystallographica Section B 57 (2001) 296–302; doi:10.1107/S0108768101001525

data_2103654
_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_paper_doi               10.1107/S0108768101001525
_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 Ca Cl1.23 N O4'
_chemical_formula_weight         298.4
_chemical_name_common            BCCDBr(38%)
_chemical_name_systematic
;
38% Brominated Betaine Calcium Chloride Dihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab (x,y,z+1/4)'
_symmetry_space_group_name_H-M   'P 21 21 21 (origin shift x,y,z+1/4)'
_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(5)
_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
'       Orph\'ee reactor (Saclay, France): 5C2 four-circle'
_diffrn_measurement_method       '        \w scans'
_diffrn_radiation_monochromator  copper_(2_2_0)
_diffrn_radiation_probe          neutron
_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      ?
_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^ > 3\s(F ^2^)'
_cod_data_source_file            lc0032.cif
_cod_data_source_block           20k
_cod_original_cell_volume        1190(6)
_cod_original_sg_symbol_H-M      'P 21 21 21'
_cod_original_formula_sum        'C5 H15 Br0.77 Ca1 Cl1.23 N1 O4'
_cod_database_code               2103654