Bis(μ-3-nitrophthalato-κ^2^<i>O</i>^1^:<i>O</i>^2^)bis[aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')copper(II)] dihydrate
Han, Yin-Feng; Cheng, Chen; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1484–; doi:10.1107/S1600536810043229

data_2228143
_publ_section_title
;
 Bis(\m-3-nitrophthalato-\k^2^<i>O</i>^1^:<i>O</i>^2^)bis[aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(II)]
 dihydrate
;
_journal_coeditor_code           XU5061
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1484
_journal_paper_doi               10.1107/S1600536810043229
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu2 (C8 H3 N O6)2 (C10 H8 N2)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C36 H26 Cu2 N6 O14, 2(H2 O)'
_chemical_formula_sum            'C36 H30 Cu2 N6 O16'
_chemical_formula_weight         929.74
_chemical_name_systematic
;
Bis(\m-3-nitrophthalato-\k^2^<i>O</i>^1^:<i>O</i>^2^)bis[aqua(2,2'-
bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(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                87.835(2)
_cell_angle_beta                 74.911(3)
_cell_angle_gamma                77.437(3)
_cell_formula_units_Z            1
_cell_length_a                   7.534(2)
_cell_length_b                   10.467(3)
_cell_length_c                   12.044(3)
_cell_measurement_reflns_used    3039
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.6
_cell_volume                     894.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4675
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.548
_refine_ls_extinction_coef       0.050(3)
_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   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3092
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0456P)^2^+0.6587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                2732
_reflns_number_total             3092
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5061.cif
_cod_data_source_block           I
_cod_database_code               2228143
_cod_database_fobs_code          2228143