Tetrakis(μ-2-chlorobenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(4-vinylpyridine-κ<i>N</i>)copper(II)]
Zhao, Juan; Acta Crystallographica Section E 64 (2008) m1336–; doi:10.1107/S1600536808030766

data_2219558
_publ_section_title
Tetrakis(\m-2-chlorobenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(4-vinylpyridine-\k<i>N</i>)copper(II)]
_journal_coeditor_code           CV2452
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1336
_journal_paper_doi               10.1107/S1600536808030766
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 (C7 H4 Cl O2)4 (C7 H7 N)2]'
_chemical_formula_moiety         'C42 H30 Cl4 Cu2 N2 O8'
_chemical_formula_sum            'C42 H30 Cl4 Cu2 N2 O8'
_chemical_formula_weight         959.58
_chemical_name_systematic
;
Tetrakis(\m-2-chlorobenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(4-vinylpyridine-
\k<i>N</i>)copper(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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.251(2)
_cell_length_b                   20.412(4)
_cell_length_c                   10.665(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     2069.2(8)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3708
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.7668
_exptl_absorpt_correction_T_min  0.6769
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.565
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0586
_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^)+(0.1P)^2^+0.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                2587
_reflns_number_total             3689
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2452.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value '\y scan' was replaced with
the value 'psi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219558
_cod_database_fobs_code          2219558