Bis(μ-2-carboxy-5-nitrobenzoato-κ^2^<i>O</i>^1^:<i>O</i>^1^)bis[(2,2'-bipyridine-κ^2^<i>N</i>:<i>N</i>')chloridocopper(II)] dihydrate
Wang, Hui; Acta Crystallographica Section E 68 (2012) m95–; doi:10.1107/S1600536811046782

data_2233512
_publ_section_title
;
 Bis(\m-2-carboxy-5-nitrobenzoato-\k^2^<i>O</i>^1^:<i>O</i>^1^)bis[(2,2'-bipyridine-\k^2^<i>N</i>:<i>N</i>')chloridocopper(II)]
 dihydrate
;
_journal_coeditor_code           IM2329
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m95
_journal_paper_doi               10.1107/S1600536811046782
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (C8 H4 N O6)2 Cl2 (C10 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C36 H24 Cl2 Cu2 N6 O12, 2(H2 O)'
_chemical_formula_sum            'C36 H28 Cl2 Cu2 N6 O14'
_chemical_formula_weight         966.62
_chemical_name_systematic
;
Bis(\m-2-carboxy-5-nitrobenzoato-\k^2^<i>O</i>^1^:<i>O</i>^1^)bis[(2,2'-
bipyridine-\k^2^<i>N</i>:<i>N</i>')chloridocopper(II)] dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.684(2)
_cell_angle_beta                 101.551(2)
_cell_angle_gamma                92.493(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1090(12)
_cell_length_b                   12.3571(17)
_cell_length_c                   17.024(2)
_cell_measurement_reflns_used    2695
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      2.29
_cell_volume                     1872.6(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics
;XP in SHELXTL (Sheldrick, 2008) and  <i>DIAMOND</i>
(Brandenburg, 2005)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13021
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.8991
_exptl_absorpt_correction_T_min  0.8540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         6505
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.7569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                4541
_reflns_number_total             6505
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2329.cif
_cod_data_source_block           I
_cod_database_code               2233512
_cod_database_fobs_code          2233512