A tetranuclear copper(II) cluster: bis(μ-4-chlorobenzoato-κ^2^<i>O</i>:<i>O</i>')(4-chlorobenzoato-κ^2^<i>O</i>,<i>O</i>')(4-chlorobenzoato-κ<i>O</i>)tetrakis(μ~3~-2-pyridylmethanolato-κ^4^<i>N</i>,<i>O</i>:<i>O</i>:<i>O</i>)tetracopper(II)
Moncol, Jan; Jomova, Klaudia; Zelenicky, Lubomir; Lis, Tadeusz; Valko, Marian; Acta Crystallographica Section C 67 (2011) m318–m320; doi:10.1107/S010827011103335X

data_2018212
_publ_section_title
;
 A tetranuclear copper(II) cluster:
 bis(\m-4-chlorobenzoato-\k^2^<i>O</i>:<i>O</i>')(4-chlorobenzoato-\k^2^<i>O</i>,<i>O</i>')(4-chlorobenzoato-\k<i>O</i>)tetrakis(\m~3~-2-pyridylmethanolato-\k^4^<i>N</i>,<i>O</i>:<i>O</i>:<i>O</i>)tetracopper(II)
;
_journal_coeditor_code           BG3141
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m318
_journal_page_last               m320
_journal_paper_doi               10.1107/S010827011103335X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu4 (C7 H4 Cl O2)4 (C6 H6 N O)4]'
_chemical_formula_moiety         'C52 H40 Cl4 Cu4 N4 O12'
_chemical_formula_sum            'C52 H40 Cl4 Cu4 N4 O12'
_chemical_formula_weight         1308.84
_chemical_name_systematic
;
bis(\m-4-chlorobenzoato-
\k^2^<i>O</i>:<i>O</i>')(4-chlorobenzoato-\k^2^<i>O</i>,<i>O</i>')(4-
chlorobenzoato-\k<i>O</i>)tetrakis(\m^3^-2-pyridylmethanolato-
\k^4^<i>N</i>,<i>O</i>:<i>O</i>:<i>O</i>)tetracopper(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 94.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.326(6)
_cell_length_b                   14.184(4)
_cell_length_c                   36.696(13)
_cell_measurement_reflns_used    15652
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      4.08
_cell_volume                     10541(6)
_computing_cell_refinement       'CrysAlisRED (Agilent, 2011)'
_computing_data_collection       'CrysAlisCCD (Agilent, 2011)'
_computing_data_reduction        'CrysAlisRED (Agilent, 2011)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Kuma KM-4 CCD area-detector'
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            36942
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.861
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis RED (Agilent, 2011)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0273P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                8586
_reflns_number_total             12348
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3141.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -I2ya
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               2018212
_cod_database_fobs_code          2018212