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_2103653
_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 Cl1.28 Br0.72), 2(H2 O)'
_chemical_formula_sum            'C5 H15 Br0.72 Ca Cl1.28 N O4'
_chemical_formula_weight         296.2
_chemical_name_common            BCCDBr(38%)
_chemical_name_systematic
;
38% Brominated Betaine Calcium Chloride Dihydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.02(3)
_cell_length_b                   10.27(2)
_cell_length_c                   10.85(2)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      11.72
_cell_volume                     1228(5)
_computing_data_reduction        'COLL5 (Lehmann & Larsen, 1974)'
_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      295
_diffrn_measurement_device_type
'       Orph\'ee reactor (Saclay, France): 6T2 four-circle'
_diffrn_measurement_method
;        Between 2\q = 0 and 45\% : \w,
 between 2\q = 45 and 80\% : \w-\q scans and between
 2\q = 80 and 120\% : \w-2\q scans
;
_diffrn_radiation_monochromator  pyrolytic_graphite_(0_0_2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         Orph\'ee_reactor_Saclay_France
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.531
_diffrn_reflns_av_R_equivalents  .051
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3119
_diffrn_reflns_theta_max         49.97
_diffrn_reflns_theta_min         5.68
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  240
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .44
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.60
_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         .49
_refine_diff_density_min         -.38
_refine_ls_extinction_coef       14(2)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0292
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           userblock
_refine_ls_number_parameters     151
_refine_ls_number_reflns         531
_refine_ls_R_factor_gt           .0517
_refine_ls_shift/su_max          .079766
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979,
0.711    0.634    0.751    0.261    0.226
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0417
_reflns_number_gt                531
_reflns_number_total             666
_reflns_threshold_expression     'F ^2^ > 1\s(F ^2^)'
_cod_data_source_file            lc0032.cif
_cod_data_source_block           295k
_cod_original_cell_volume        1227(5)
_cod_original_formula_sum        'C5 H15 Br0.72 Ca1 Cl1.28 N1 O4'
_cod_database_code               2103653