Poly[aqua[μ-1,2-bis(pyridin-4-yl)ethene-κ^2^<i>N</i>:<i>N</i>'][μ-5-(diphenylphosphinoyl)isophthalato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^]nickel(II)]
Zhang, Peng; Liu, Yu-Jie; Li, Kai-Hui; Yang, Guang-Rui; Mei, Chong-Zhen; Acta Crystallographica Section E 68 (2012) m1058–m1059; doi:10.1107/S1600536812031108

data_2236020
_publ_section_title
;
 Poly[aqua[\m-1,2-bis(pyridin-4-yl)ethene-\k^2^<i>N</i>:<i>N</i>'][\m-5-(diphenylphosphinoyl)isophthalato-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^]nickel(II)]
;
_journal_coeditor_code           XU5570
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1058
_journal_page_last               m1059
_journal_paper_doi               10.1107/S1600536812031108
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C20 H13 O5 P) (C12 H10 N2) (H2 O)]'
_chemical_formula_moiety         'C32 H25 N2 Ni O6 P'
_chemical_formula_sum            'C32 H25 N2 Ni O6 P'
_chemical_formula_weight         623.22
_chemical_name_systematic
;
Poly[aqua(\m-1,2-bis(pyridin-4-yl)ethene-\k^2^<i>N</i>:<i>N</i>')[\m-5-
(diphenylphosphinoyl)isophthalato-
\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^]nickel(II)]
;
_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                 111.174(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1866(3)
_cell_length_b                   13.6980(3)
_cell_length_c                   21.7030(6)
_cell_measurement_reflns_used    4354
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.1931
_cell_measurement_theta_min      2.9682
_cell_volume                     2823.90(14)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (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 SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11156
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.8639
_exptl_absorpt_correction_T_min  0.8512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0554P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                3513
_reflns_number_total             4971
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5570.cif
_cod_data_source_block           I
_cod_original_cell_volume        2823.90(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236020
_cod_database_fobs_code          2236020