Trichlorido{μ-6,6'-dimethoxy-2,2'-[cyclohexane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}dimethanolcopper(II)samarium(III)
Wang, Yan; Zhang, Qian; Yan, Peng-Fei; Hou, Guang-Feng; Li, Hong-Feng; Acta Crystallographica Section E 68 (2012) m589–; doi:10.1107/S1600536812014523

data_2234842
_publ_section_title
;
 Trichlorido{\m-6,6'-dimethoxy-2,2'-[cyclohexane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}dimethanolcopper(II)samarium(III)
;
_journal_coeditor_code           XU5492
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m589
_journal_paper_doi               10.1107/S1600536812014523
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu Sm (C22 H24 N2 O4) Cl3 (C H4 O)2]'
_chemical_formula_moiety         'C24 H32 Cl3 Cu N2 O6 Sm'
_chemical_formula_sum            'C24 H32 Cl3 Cu N2 O6 Sm'
_chemical_formula_weight         764.77
_chemical_name_systematic
;
Trichlorido{\m-6,6'-dimethoxy-2,2'-[cyclohexane-1,2-
diylbis(nitrilomethanylylidene)]diphenolato}dimethanolcopper(II)samarium(III)
;
_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                 110.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5130(15)
_cell_length_b                   26.712(5)
_cell_length_c                   14.970(5)
_cell_measurement_reflns_used    22347
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.00
_cell_volume                     2819.3(13)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26818
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.142
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.376
_refine_diff_density_min         -1.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+12.8071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                5702
_reflns_number_total             6432
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5492.cif
_cod_data_source_block           I
_cod_original_cell_volume        2819.3(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234842
_cod_database_fobs_code          2234842