Bis{4-bromo-2-[(2-hydroxyethyl)iminomethyl]phenolato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}cadmium
Yu, Jing; Acta Crystallographica Section E 67 (2011) m1035–; doi:10.1107/S1600536811025852

data_2231143
_publ_section_title
;
 Bis{4-bromo-2-[(2-hydroxyethyl)iminomethyl]phenolato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}cadmium
;
_journal_coeditor_code           HG5060
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1035
_journal_paper_doi               10.1107/S1600536811025852
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C9 H9 Br N O2)2]'
_chemical_formula_moiety         'C18 H18 Br2 Cd N2 O4'
_chemical_formula_sum            'C18 H18 Br2 Cd N2 O4'
_chemical_formula_weight         598.56
_chemical_name_systematic
;
Bis{4-bromo-2-[(2-hydroxyethyl)iminomethyl]phenolato-
\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}cadmium
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.156(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.207(4)
_cell_length_b                   5.3275(19)
_cell_length_c                   18.656(7)
_cell_measurement_reflns_used    1609
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.45
_cell_volume                     1001.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7794
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.106
_exptl_absorpt_correction_T_max  0.4283
_exptl_absorpt_correction_T_min  0.3864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.406
_refine_diff_density_min         -1.545
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2172
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0340P)^2^+5.8476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                1524
_reflns_number_total             2172
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5060.cif
_cod_data_source_block           I
_cod_original_cell_volume        1001.5(6)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2231143
_cod_database_fobs_code          2231143