Bis(isothiocyanato-κ<i>N</i>)bis[8-(methoxycarbonylmethoxy)quinoline-κ<i>N</i>]copper(II)
Song, Rui-Feng; Wang, Yu-Hong; Jiang, Fan; Acta Crystallographica Section E 60 (2004) m1695–m1696; doi:10.1107/S1600536804025668

data_2204508
_publ_section_title
Bis(isothiocyanato-\k<i>N</i>)bis[8-(methoxycarbonylmethoxy)quinoline-\k<i>N</i>]copper(II)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1695
_journal_page_last               m1696
_journal_paper_doi               10.1107/S1600536804025668
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu (N S C)2 (C13 H11 N O3)2]'
_chemical_formula_moiety         'C26 H22 Cu N4 O6 S2'
_chemical_formula_sum            'C26 H22 Cu N4 O6 S2'
_chemical_formula_weight         614.14
_chemical_name_systematic
;
Bis(isothiocyanato-\kN)bis[8-(methoxycarbonylmethoxy)quinoline-\kN]copper(II)
;
_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                 115.647(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.921(4)
_cell_length_b                   10.073(2)
_cell_length_c                   17.590(5)
_cell_measurement_reflns_used    5205
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2702.7(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation, 2000;
Rigaku Corporation, 1999)
;
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14799
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0246P)^2^+6.2754P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                2849
_reflns_number_total             3086
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6107.cif
_cod_data_source_block           I
_cod_original_cell_volume        2702.6(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2204508
_cod_database_fobs_code          2204508