Dichlorido-2κ^2^<i>Cl</i>-{μ-6,6'-dimethoxy-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato-1κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^:2κ^2^<i>O</i>^1^,<i>O</i>^1'^}copper(II)zinc(II)
Liu, Qingyun; Ge, Shengsong; Cui, Guangwen; Acta Crystallographica Section E 65 (2009) m359–; doi:10.1107/S1600536809006928

data_2221372
_publ_section_title
Dichlorido-2\k^2^<i>Cl</i>-{\m-6,6'-dimethoxy-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato-1\k^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^:2\k^2^<i>O</i>^1^,<i>O</i>^1'^}copper(II)zinc(II)
_journal_coeditor_code           HG2482
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m359
_journal_paper_doi               10.1107/S1600536809006928
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu Zn Cl2 (C19 H20 N2 O4)]'
_chemical_formula_moiety         'C19 H20 Cl2 Cu N2 O4 Zn'
_chemical_formula_sum            'C19 H20 Cl2 Cu N2 O4 Zn'
_chemical_formula_weight         540.18
_chemical_name_systematic
;
Dichlorido-2\k^2^<i>Cl</i>-{\m-6,6'-dimethoxy-2,2'-[propane-1,3-
diylbis(nitrilomethylidyne)]diphenolato-
1\k^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^:
2\k^2^<i>O</i>^1^,<i>O</i>^1'^}copper(II)zinc(II)
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0181(9)
_cell_length_b                   10.8503(8)
_cell_length_c                   14.7758(11)
_cell_measurement_reflns_used    4074
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.45
_cell_volume                     2087.1(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'XP in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9818
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.88
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.452
_exptl_absorpt_correction_T_max  0.8280
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.580
_refine_ls_abs_structure_details 'Flack (1983), 1564 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3486
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.0971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                3084
_reflns_number_total             3486
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2482.cif
_cod_data_source_block           I
_cod_database_code               2221372
_cod_database_fobs_code          2221372