Bis(μ-2-phenylacetato-κ^2^<i>O</i>:<i>O</i>)bis[(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')(2-phenylacetato-κ<i>O</i>)copper(II)] dihydrate
Xu, Wei; Jin, Ling; Liu, Bin-Bin; Acta Crystallographica Section E 67 (2011) m1334–; doi:10.1107/S1600536811035483

data_2232119
_publ_section_title
;
 Bis(\m-2-phenylacetato-\k^2^<i>O</i>:<i>O</i>)bis[(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')(2-phenylacetato-\k<i>O</i>)copper(II)]
 dihydrate
;
_journal_coeditor_code           YA2144
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1334
_journal_paper_doi               10.1107/S1600536811035483
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 (C8 H7 O2)4 (C10 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C52 H44 Cu2 N4 O8, 2(H2 O)'
_chemical_formula_sum            'C52 H48 Cu2 N4 O10'
_chemical_formula_weight         1016.02
_chemical_name_systematic
;
Bis(\m-2-phenylacetato-\k^2^<i>O</i>:<i>O</i>)bis[(2,2'-
bipyridyl-\k^2^<i>N</i>,<i>N</i>')(2-phenylacetato-\k<i>O</i>)copper(II)]
dihydrate
;
_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                 100.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.213(2)
_cell_length_b                   16.058(3)
_cell_length_c                   14.633(3)
_cell_measurement_reflns_used    22348
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     2357.7(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.033
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22348
_diffrn_reflns_theta_full        27.4
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max_lt       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^)+(0.0357P)^2^+1.1037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.073
_refine_ls_wR_factor_ref         0.090
_reflns_number_gt                4268
_reflns_number_total             5356
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2144.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232119
_cod_database_fobs_code          2232119