Bis(μ-4-chloro-2-oxidobenzoato)bis[(1,10-phenanthroline)copper(II)] dihydrate
Nie, Jing-Jing; Li, Jun-Hua; Xu, Duan-Jun; Acta Crystallographica Section E 66 (2010) m387–m388; doi:10.1107/S1600536810008354

data_2225506
_publ_section_title
;
 Bis(\m-4-chloro-2-oxidobenzoato)bis[(1,10-phenanthroline)copper(II)]
 dihydrate
;
_journal_coeditor_code           DN2542
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m387
_journal_page_last               m388
_journal_paper_doi               10.1107/S1600536810008354
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 (C7 H3 Cl O3)2 (C12 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C38 H22 Cl2 Cu2 N4 O6, 2(H2 O)'
_chemical_formula_sum            'C38 H26 Cl2 Cu2 N4 O8'
_chemical_formula_weight         864.60
_chemical_name_systematic
;
Bis(\m-4-chloro-2-oxidobenzoato)bis[(1,10-phenanthroline)copper(II)] dihydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.993(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1941(17)
_cell_length_b                   18.851(4)
_cell_length_c                   11.873(3)
_cell_measurement_reflns_used    5352
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.2
_cell_volume                     1763.0(7)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18894
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.09
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0509P)^2^+0.5996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                2162
_reflns_number_total             3163
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2542.cif
_cod_data_source_block           I
_cod_original_cell_volume        1763.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225506
_cod_database_fobs_code          2225506