Bis{6-methoxy-2-[(4-methylphenyl)iminiomethyl]phenolato-κ^2^<i>O</i>,<i>O</i>'}bis(nitrato-κ^2^<i>O</i>,<i>O</i>')cadmium(II)
Li, Hua-Qiong; Xian, Hui-Duo; Liu, Jian-Feng; Zhao, Guo-Liang; Acta Crystallographica Section E 64 (2008) m1482–m1483; doi:10.1107/S1600536808033539

data_2219748
_publ_section_title
Bis{6-methoxy-2-[(4-methylphenyl)iminiomethyl]phenolato-\k^2^<i>O</i>,<i>O</i>'}bis(nitrato-\k^2^<i>O</i>,<i>O</i>')cadmium(II)
_journal_coeditor_code           AT2640
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1482
_journal_page_last               m1483
_journal_paper_doi               10.1107/S1600536808033539
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (N O3)2 (C15 H15 N O2)2]'
_chemical_formula_moiety         'C30 H30 Cd N4 O10'
_chemical_formula_sum            'C30 H30 Cd N4 O10'
_chemical_formula_weight         718.99
_chemical_name_systematic
;
Bis{6-methoxy-2-[(4-methylphenyl)iminiomethyl]phenolato-
\k^2^<i>O</i>,<i>O</i>'}bis(nitrato-\k^2^<i>O</i>,<i>O</i>')cadmium(II)
;
_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                 90.208(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8009(4)
_cell_length_b                   27.3377(10)
_cell_length_c                   10.5878(4)
_cell_measurement_reflns_used    8740
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.89
_cell_volume                     3126.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       \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  0.0904
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31192
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .761
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          .352
_exptl_crystal_size_mid          .298
_exptl_crystal_size_min          .105
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.745
_refine_ls_extinction_coef       0.0013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5498
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                3112
_reflns_number_total             5498
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2640.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219748
_cod_database_fobs_code          2219748