Bis(4-methoxybenzylammonium) tetrabromidocadmate(II)
Umarani, Parthasarathy; Thiruvalluvar, Aravazhi Amalan; Ramachandra Raja, Chidambaram; IUCrData 3 (2018) x180795–; doi:10.1107/S2414314618007952

data_1549521
_publ_section_title
;
 Bis(4-methoxybenzylammonium) tetrabromidocadmate(II)
;
_journal_coeditor_code           SJ4181
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x180795
_journal_paper_doi               10.1107/S2414314618007952
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '(C8 H12 N O)2 [Cd Br4]'
_chemical_formula_moiety         '2(C8 H12 N O +), Br4 Cd 2-'
_chemical_formula_sum            'C16 H24 Br4 Cd N2 O2'
_chemical_formula_weight         708.41
_chemical_name_systematic
;
Bis(4-methoxybenzylammonium) tetrabromidocadmate(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.777(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7564(13)
_cell_length_b                   7.9403(6)
_cell_length_c                   17.9303(13)
_cell_measurement_reflns_used    8254
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.99
_cell_volume                     2317.0(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), Mercury (Macrae <i>et al.</i>,
2008) and PLATON
(Spek, 2009)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CMOS'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1513
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54597
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.970
_exptl_absorpt_coefficient_mu    7.852
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.669
_refine_ls_extinction_coef       0.0028(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+2.4383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                2873
_reflns_number_total             4087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4181sup1.cif
_cod_data_source_block           I
_cod_database_code               1549521
_cod_database_fobs_code          1549521
_shelx_estimated_absorpt_t_min   0.154
_shelx_estimated_absorpt_t_max   0.695
_shelx_hkl_checksum              22379
_shelx_res_checksum              77736