<i>catena</i>-Poly[[(1,12,15,26-tetraaza-5,8,19,22-tetraoxa-3,4:9,10:17,18:23,24-tetrabenzocyclooctacosane-κ^4^<i>N</i>^1^,<i>N</i>^12^,<i>N</i>^15^,<i>N</i>^26^)nickel(II)]-μ-terephthalato-κ^2^<i>O</i>^1^:<i>O</i>^4^]
Meng, Shuang-Ming; Fan, Yue-Qin; Guo, Yong; Acta Crystallographica Section E 64 (2008) m1431–; doi:10.1107/S160053680803314X

data_2219967
_publ_section_title
<i>catena</i>-Poly[[(1,12,15,26-tetraaza-5,8,19,22-tetraoxa-3,4:9,10:17,18:23,24-tetrabenzocyclooctacosane-\k^4^<i>N</i>^1^,<i>N</i>^12^,<i>N</i>^15^,<i>N</i>^26^)nickel(II)]-\m-terephthalato-\k^2^<i>O</i>^1^:<i>O</i>^4^]
_journal_coeditor_code           PV2108
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1431
_journal_paper_doi               10.1107/S160053680803314X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C8 H4 O4) (C36 H44 N4 O4)]'
_chemical_formula_moiety         'C44 H48 N4 Ni O8'
_chemical_formula_sum            'C44 H48 N4 Ni O8'
_chemical_formula_weight         819.57
_chemical_name_systematic
;
catena-Poly[[(1,12,15,26-tetraaza-5,8,19,22-tetraoxa-3,4:9,10:17,18:23,24-
tetrabenzocyclooctacosane-
\k^4^<i>N</i>^1^,<i>N</i>^12^,<i>N</i>^15^,<i>N</i>^26^)nickel(II)]-
\m-terephthalato-\k^2^O^1^:O^4^]
;
_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                 101.758(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.407(3)
_cell_length_b                   16.575(3)
_cell_length_c                   21.675(6)
_cell_measurement_reflns_used    9133
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4012.1(17)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0952
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37289
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.791
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9133
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0632P)^2^+2.1456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                5535
_reflns_number_total             9133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2108.cif
_cod_data_source_block           I
_cod_original_cell_volume        4012.2(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219967
_cod_database_fobs_code          2219967