Poly[diaqua[μ~4~-4-(isonicotinamido)phthalato]nickel(II)] displaying an <b>sra</b> topology
Chen, Man-Sheng; Xu, Jin-Sheng; Deng, Yi-Fang; Zhang, Chun-Hua; Acta Crystallographica Section C 69 (2013) 1124–1127; doi:10.1107/S0108270113023846

data_2019197
_publ_section_title
;
 Poly[diaqua[\m~4~-4-(isonicotinamido)phthalato]nickel(II)] displaying an
 <b>sra</b> topology
;
_journal_coeditor_code           WQ3047
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1124
_journal_page_last               1127
_journal_paper_doi               10.1107/S0108270113023846
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (C14 H8 N2 O5) (H2 O)2]'
_chemical_formula_moiety         'C14 H12 N2 Ni O7'
_chemical_formula_sum            'C14 H12 N2 Ni O7'
_chemical_formula_weight         378.97
_chemical_name_systematic
;
Poly[diaqua[\m~4~-4-(isonicotinamido)phthalato]nickel(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.223(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5322(8)
_cell_length_b                   30.456(4)
_cell_length_c                   7.2856(7)
_cell_measurement_reflns_used    1849
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.34
_cell_measurement_theta_min      2.11
_cell_volume                     1449.1(3)
_computing_cell_refinement       'SMART (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0097
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7738
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.8975
_exptl_absorpt_correction_T_min  0.7509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0588
_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^)+(0.09P)^2^+1.88P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                2379
_reflns_number_total             2810
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wq3047.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2019197