Bis(μ-hexamethylenetetramine)bis(aquadibromocadmium)diaquadibromocadmium dihydrate
Tong, Ming-Liang; Zheng, Shao-Liang; Chen, Xiao-Ming; Acta Crystallographica Section C 56 (2000) 960–962; doi:10.1107/S0108270100007435

data_2011203
_publ_section_title
;
 Bis(\m-hexamethylenetetramine)bis(aquadibromocadmium)diaquadibromocadmium
 dihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              960
_journal_page_last               962
_journal_paper_doi               10.1107/S0108270100007435
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cd3 Br6 (C6 H12 N4 )2 (H2 O)4 ] , 2H2 O'
_chemical_formula_moiety         'C12 H32 Br6 Cd3 N8 O4,2(H2 O)'
_chemical_formula_structural
;
3Cd, 6Br, 2(C6H12N4), 2(H2O)
;
_chemical_formula_sum            'C12 H36 Br6 Cd3 N8 O6'
_chemical_formula_weight         1205.15
_chemical_name_systematic
;
bis(\m~2~-hexamethylenetetramine)bis(aquadi(\m~2~-bromo)-
cadmium)diaquadibromocadmium dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.60(3)
_cell_angle_beta                 89.17(3)
_cell_angle_gamma                82.60(3)
_cell_formula_units_Z            1
_cell_length_a                   7.577(2)
_cell_length_b                   8.030(2)
_cell_length_c                   13.464(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     790.2(4)
_computing_cell_refinement       'R3M Software'
_computing_data_collection       'R3M Software (Siemens, 1990)'
_computing_data_reduction        'R3M Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0506
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3630
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.625
_exptl_absorpt_correction_T_max  .214
_exptl_absorpt_correction_T_min  .112
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
semi-empirical absorption based on psi-scan (North et al., 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             566
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .16
_refine_diff_density_max         1.000
_refine_diff_density_min         -.928
_refine_ls_extinction_coef       .0046(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          .0703
_refine_ls_R_factor_gt           .0433
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.0981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1037
_reflns_number_gt                2716
_reflns_number_total             3630
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1139.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.0981P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.0981P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        790.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2011203
_cod_database_fobs_code          2011203