[μ-2,2'-(1,4-Phenylene)diacetato-κ^2^<i>O</i>^1^:<i>O</i>^4^]bis[aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')chloridocopper(II)] dihydrate
Zhao, Jin-He; Lin, Yan-Xia; Wu, Wei; Zhang, Zhong; Acta Crystallographica Section E 68 (2012) m1114–; doi:10.1107/S1600536812029686

data_2235860
_publ_section_title
;
 [\m-2,2'-(1,4-Phenylene)diacetato-\k^2^<i>O</i>^1^:<i>O</i>^4^]bis[aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')chloridocopper(II)]
 dihydrate
;
_journal_coeditor_code           HY2565
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1114
_journal_paper_doi               10.1107/S1600536812029686
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu2 (C10 H8 O4) Cl2 (C10 H8 N2)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C30 H28 Cl2 Cu2 N4 O6, 2(H2 O)'
_chemical_formula_sum            'C30 H32 Cl2 Cu2 N4 O8'
_chemical_formula_weight         774.58
_chemical_name_systematic
;
[\m-2,2'-(1,4-Phenylene)diacetato-\k^2^<i>O</i>^1^:<i>O</i>^4^]bis[aqua(2,2'-
bipyridine-\k^2^<i>N</i>,<i>N</i>')chloridocopper(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                 100.507(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.713(4)
_cell_length_b                   6.954(2)
_cell_length_c                   19.585(7)
_cell_measurement_reflns_used    3637
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.50
_cell_volume                     1568.5(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7958
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  0.5919
_exptl_absorpt_correction_T_min  0.5629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.786
_refine_ls_extinction_coef       0.0220(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0832
_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^)+(0.0067P)^2^+24.0162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                2394
_reflns_number_total             3011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2565.cif
_cod_data_source_block           I
_cod_original_cell_volume        1568.6(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235860
_cod_database_fobs_code          2235860