Bis{μ-4,4',6,6'-tetrabromo-2,2'-[<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}bis[(dimethylformamide)cadmium(II)]
Shaomin Shi; Xuegang Song; Zongqiu Hu; Xieqing Yu; Acta Crystallographica Section E 64 (2008) m36–m36; doi:10.1107/S1600536807059612

data_2216928
_publ_section_title
Bis{\m-4,4',6,6'-tetrabromo-2,2'-[<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}bis[(dimethylformamide)cadmium(II)]
_journal_coeditor_code           BR2060
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m36
_journal_page_last               m36
_journal_paper_doi               10.1107/S1600536807059612
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd2 (C20 H10 Br4 N2 O2)2 (C3 H7 N O)2]'
_chemical_formula_moiety         'C46 H34 Br8 Cd2 N6 O6'
_chemical_formula_sum            'C46 H34 Br8 Cd2 N6 O6'
_chemical_formula_weight         1630.87
_chemical_name_systematic
;Bis{\m-4,4',6,6'-tetrabromo-2,2'-[o-
phenylenebis(nitrilomethylidyne)]diphenolato}bis[(dimethylformamide)cadmium(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                95.9420(10)
_cell_angle_beta                 108.8220(10)
_cell_angle_gamma                90.3130(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6831(8)
_cell_length_b                   12.0433(10)
_cell_length_c                   12.4877(10)
_cell_measurement_reflns_used    3027
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.33
_cell_volume                     1369.82(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11120
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    6.659
_exptl_absorpt_correction_T_max  0.3493
_exptl_absorpt_correction_T_min  0.3493
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.629
_refine_diff_density_min         -2.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0593
_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^)+(0.1219P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.2095
_reflns_number_gt                2815
_reflns_number_total             4716
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2060.cif
_cod_data_source_block           I
_cod_database_code               2216928
_cod_database_fobs_code          2216928