Bis(2,2'-bipyridine)(2-hydroxy-2,2-diphenylacetato)copper(II) nitrate dihydrate
Wang, Xiao-Jun; Zheng, Chun; Mai, Shao-Wei; Xu, Xuan; Luo, Yi-Fan; Acta Crystallographica Section E 66 (2010) m1245–; doi:10.1107/S1600536810035555

data_2227917
_publ_section_title
;
 Bis(2,2'-bipyridine)(2-hydroxy-2,2-diphenylacetato)copper(II) nitrate
 dihydrate
;
_journal_coeditor_code           PV2323
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1245
_journal_paper_doi               10.1107/S1600536810035555
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C14 H11 O3) (C10 H8 N2)2] N O3, 2H2 O'
_chemical_formula_moiety         'C34 H27 Cu N4 O3 +, N O3 -, 2(H2 O)'
_chemical_formula_sum            'C34 H31 Cu N5 O8'
_chemical_formula_weight         701.18
_chemical_name_systematic
;
Bis(2,2'-bipyridine)(2-hydroxy-2,2-diphenylacetato)copper(II) nitrate 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                 108.220(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.612(2)
_cell_length_b                   25.758(6)
_cell_length_c                   12.322(3)
_cell_measurement_reflns_used    2592
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      2.17
_cell_volume                     3199.3(12)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16165
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.8716
_exptl_absorpt_correction_T_min  0.8476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5750
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0530P)^2^+2.8562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                3659
_reflns_number_total             5750
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2323.cif
_cod_data_source_block           I
_cod_original_cell_volume        3199.3(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227917
_cod_database_fobs_code          2227917