<i>catena</i>-Poly[cyclohexylammonium [cadmate(II)-tri-μ-bromido]]
Rademeyer, Melanie; Acta Crystallographica Section E 63 (2007) m829–m831; doi:10.1107/S1600536807007647

data_2212490
_publ_section_title
;
 <i>catena</i>-Poly[cyclohexylammonium [cadmate(II)-tri-\m-bromido]]
;
_journal_coeditor_code           BT2271
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m829
_journal_page_last               m831
_journal_paper_doi               10.1107/S1600536807007647
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C6 H14 N) [Cd Br3]'
_chemical_formula_moiety         'C6 H14 N +, Br3 Cd -'
_chemical_formula_sum            'C6 H14 Br3 Cd N'
_chemical_formula_weight         452.31
_chemical_name_systematic
;
catena-Poly[cyclohexylammonium [cadmium(II)-tri-\m-bromido]]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.276(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8783(5)
_cell_length_b                   21.3163(13)
_cell_length_c                   10.0532(7)
_cell_measurement_reflns_used    5306
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      3.8
_cell_volume                     1157.14(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and MERCURY (Bruno <i>et al.</i>,  2002)'
_computing_publication_material
'PLATON (Spek, 2003) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Oxford Excalibur2'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11801
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.13
_diffrn_reflns_theta_min         3.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.195
_exptl_absorpt_correction_T_max  0.08928
_exptl_absorpt_correction_T_min  0.06215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.880
_refine_diff_density_min         -1.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         3723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.9923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                2701
_reflns_number_total             3723
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2271.cif
_cod_data_source_block           I
_cod_original_cell_volume        1157.14(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212490
_cod_database_fobs_code          2212490