<i>catena</i>-Poly[[[diaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II)]-μ-4-carboxylatophenoxyacetato-κ^2^<i>O</i>:<i>O</i>'] monohydrate]
Zhang, Xian-Fa; Gao, Shan; Huo, Li-Hua; Zhao, Jing-Gui; Acta Crystallographica Section E 61 (2005) m2440–m2442; doi:10.1107/S160053680503480X

data_2207410
_publ_section_title
;<i>catena</i>-Poly[[[diaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)]-\m-4-carboxylatophenoxyacetato-\k^2^<i>O</i>:<i>O</i>']
 monohydrate]
;
_journal_coeditor_code           XU6070
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2440
_journal_page_last               m2442
_journal_paper_doi               10.1107/S160053680503480X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C9 H6 O5) (C12 H8 N2) (H2 O)2] , H2 O'
_chemical_formula_moiety         'C21 H18 N2 Ni O7 , H2 O'
_chemical_formula_sum            'C21 H20 N2 Ni O8'
_chemical_formula_weight         487.08
_chemical_name_systematic
;
catena-Poly[[[diaqua(1,10-phenanthroline-\k^2^N,N')nickel(II)]-
\m-4-carboxylatophenoxyacetato-\k^2^O:O'] monohydrate]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8077(14)
_cell_length_b                   10.725(2)
_cell_length_c                   27.313(6)
_cell_measurement_reflns_used    8221
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1980.3(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_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_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_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  0.017
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            8696
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4528
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.048P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.079
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                3552
_reflns_number_total             4528
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6070.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207410
_cod_database_fobs_code          2207410