<i>catena</i>-Poly[[{2-methoxy-6-[(4-methylphenyl)iminomethyl]phenolato}cadmium(II)]-di-μ~2~-chlorido-[dimethanolcadmium(II)]-di-μ~2~-chlorido-[{2-methoxy-6-[(4-methylphenyl)iminomethyl]phenolato}cadmium(II)]-di-μ~2~-chlorido]
Xian, Hui-Duo; Li, Hua-Qiong; Liu, Jian-Feng; Zhao, Guo-Liang; Acta Crystallographica Section E 64 (2008) m1445–; doi:10.1107/S1600536808033527

data_2219753
_publ_section_title
<i>catena</i>-Poly[[{2-methoxy-6-[(4-methylphenyl)iminomethyl]phenolato}cadmium(II)]-di-\m~2~-chlorido-[dimethanolcadmium(II)]-di-\m~2~-chlorido-[{2-methoxy-6-[(4-methylphenyl)iminomethyl]phenolato}cadmium(II)]-di-\m~2~-chlorido]
_journal_coeditor_code           AT2645
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1445
_journal_paper_doi               10.1107/S1600536808033527
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd3 Cl6 (C15 H15 N O2)2 (C H4 O)2]'
_chemical_formula_moiety         'C32 H38 Cd3 Cl6 N2 O6'
_chemical_formula_sum            'C32 H38 Cd3 Cl6 N2 O6'
_chemical_formula_weight         1096.57
_chemical_name_systematic
;catena-Poly[[{2-methoxy-6-[(4-methylphenyl)iminomethyl]phenolato}cadmium(II)]-
di-\m~2~-chlorido-[dimethanolcadmium(II)]-di-\m~2~-chlorido-[{2-methoxy-6-
[(4-methylphenyl)iminomethyl]phenolato}cadmium(II)]-di-\m~2~-chlorido]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.4230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7697(5)
_cell_length_b                   13.9554(3)
_cell_length_c                   15.1449(4)
_cell_measurement_reflns_used    3942
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.83
_cell_volume                     3915.74(17)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEXII'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13592
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.067
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+2.9063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                2773
_reflns_number_total             3350
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2645.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219753
_cod_database_fobs_code          2219753