Tetrakis(μ-3-methoxybenzoato-κ^2^<i>O</i>^1^:<i>O</i>^1'^)bis[acetonitrilecopper(II)]
Kar, Sanjib; Garai, Antara; Bala, Sukhen; Purohit, Chandra Shekhar; Acta Crystallographica Section E 67 (2011) m557–; doi:10.1107/S1600536811012074

data_2230111
_publ_section_title
;
 Tetrakis(\m-3-methoxybenzoato-\k^2^<i>O</i>^1^:<i>O</i>^1'^)bis[acetonitrilecopper(II)]
;
_journal_coeditor_code           PK2314
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m557
_journal_paper_doi               10.1107/S1600536811012074
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 (C8 H7 O3)4 (C2 H3 N)2]'
_chemical_formula_moiety         'C36 H34 Cu2 N2 O12'
_chemical_formula_sum            'C36 H34 Cu2 N2 O12'
_chemical_formula_weight         813.73
_chemical_name_systematic
;
Tetrakis(\m-3-methoxybenzoato-
\k^2^<i>O</i>^1^:<i>O</i>^1'^)bis[acetonitrilecopper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.016(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2117(7)
_cell_length_b                   19.6502(3)
_cell_length_c                   12.6186(9)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.63
_cell_volume                     1788.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, <i>et al.</i> 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43230
_diffrn_reflns_theta_full        33.54
_diffrn_reflns_theta_max         33.54
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         6872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0531P)^2^+0.2391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                4883
_reflns_number_total             6872
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            pk2314.cif
_cod_data_source_block           I
_cod_original_cell_volume        1788.2(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230111