Poly[[diaquatris(μ~2~-4,4'-bipyridine-κ^2^<i>N</i>,<i>N</i>')tetrakis(phenylacetato-κ<i>O</i>)dinickel(II)] dihydrate]
Zhang, Xue-Li; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) m1498–m1500; doi:10.1107/S160053680502115X

data_2206560
_publ_section_title
;Poly[[diaquatris(\m~2~-4,4'-bipyridine-\k^2^<i>N</i>,<i>N</i>')tetrakis(phenylacetato-\k<i>O</i>)dinickel(II)]
 dihydrate]
;
_journal_coeditor_code           SU6212
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1498
_journal_page_last               m1500
_journal_paper_doi               10.1107/S160053680502115X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ni2 (C8 H7 O2)4 (C10 H8 N2)3 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C62 H60 N6 Ni2 O12'
_chemical_formula_sum            'C62 H60 N6 Ni2 O12'
_chemical_formula_weight         1198.58
_chemical_name_systematic
;
Poly[[diaquatris(\m~2~-4,4'-bipyridine-\k^2^N,N')tetrakis(phenylacetato-
\kO)dinickel(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                83.4580(10)
_cell_angle_beta                 83.8290(10)
_cell_angle_gamma                74.6400(10)
_cell_formula_units_Z            1
_cell_length_a                   10.1103(6)
_cell_length_b                   11.2803(6)
_cell_length_c                   13.2962(8)
_cell_measurement_reflns_used    4355
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.6
_cell_volume                     1447.97(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12473
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6386
_refine_ls_number_restraints     392
_refine_ls_restrained_S_all      1.25
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1075P)^2^+1.8386P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.180
_refine_ls_wR_factor_ref         0.196
_reflns_number_gt                5230
_reflns_number_total             6386
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6212.cif
_cod_data_source_block           I
_cod_original_cell_volume        1448.00(10)
_cod_database_code               2206560
_cod_database_fobs_code          2206560