<i>catena</i>-Poly[[bis(di-4-pyridylamine-κ<i>N</i>)(terephthalato-κ^2^<i>O</i>,<i>O</i>')nickel(II)]-μ-di-4-pyridylamine-κ^2^<i>N</i>:<i>N</i>']
Braverman, Maxwell A.; LaDuca, Robert L.; Acta Crystallographica Section E 63 (2007) m2780–m2780; doi:10.1107/S1600536807051112

data_2215985
_publ_section_title
<i>catena</i>-Poly[[bis(di-4-pyridylamine-\k<i>N</i>)(terephthalato-\k^2^<i>O</i>,<i>O</i>')nickel(II)]-\m-di-4-pyridylamine-\k^2^<i>N</i>:<i>N</i>']
_journal_coeditor_code           HG2318
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2780
_journal_page_last               m2780
_journal_paper_doi               10.1107/S1600536807051112
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C8 H4 O4) (C10 H9 N3)3]'
_chemical_formula_sum            'C38 H30 N9 Ni O4'
_chemical_formula_weight         735.42
_chemical_name_systematic
;
<i>catena</i>-poly-[[(terephthalato-\k^2^<i>O</i>:<i>O</i>)bis(di-4-
pyridylamine-\kN)nickel(II)]-\m-di-4-pyridylamine-\k^2^<i>N</i>:<i>N'</i>]
;
_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                 110.281(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.025(3)
_cell_length_b                   11.048(2)
_cell_length_c                   18.736(4)
_cell_measurement_reflns_used    39515
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      1.39
_cell_volume                     3305.6(11)
_computing_cell_refinement       'SAINT-Plus  (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus  (Bruker, 2003)'
_computing_molecular_graphics
;
<i>CrystalMaker</i> (CrystalMaker Software, 2005)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART 1K'
_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  0.1182
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39515
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.835
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         8097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0682
_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^)+(0.0719P)^2^+3.6742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                4711
_reflns_number_total             8097
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2318.cif
_cod_data_source_block           I
_cod_original_cell_volume        3305.7(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215985
_cod_database_fobs_code          2215985