Poly[[tetrakis(μ-2-anilinobenzoato-κ^2^<i>O</i>:<i>O</i>')tetra-μ~1,1,1~-azido-tetra-μ~1,1~-azido-octamethanolhexanickel(II)] methanol hexasolvate]
Liu, Yan-Ju; Fu, Xian-Jiao; Li, Xi-Feng; Qiu, Tian-Bao; Yang, Huai-Xia; Acta Crystallographica Section E 67 (2011) m307–m308; doi:10.1107/S1600536811003473

data_2229536
_publ_section_title
;
 Poly[[tetrakis(\m-2-anilinobenzoato-\k^2^<i>O</i>:<i>O</i>')tetra-\m~1,1,1~-azido-tetra-\m~1,1~-azido-octamethanolhexanickel(II)]
 methanol hexasolvate]
;
_journal_coeditor_code           WM2438
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m307
_journal_page_last               m308
_journal_paper_doi               10.1107/S1600536811003473
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Ni6 (C13 H10 N O2)4 (N3)8 (C H4 O)8], 6C H4 O'
_chemical_formula_moiety         'C60 H72 N28 Ni6 O16, 6(C H4 O)'
_chemical_formula_sum            'C66 H96 N28 Ni6 O22'
_chemical_formula_weight         1985.97
_chemical_name_systematic
;
Poly[[tetrakis(\m-2-anilinobenzoato-\k^2^<i>O</i>:<i>O</i>')tetra-\m~1,1,1~-
azido-tetra-\m~1,1~-azido-octamethanolhexanickel(II)] methanol hexasolvate]
;
_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                 105.3680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.82300(10)
_cell_length_b                   14.6051(2)
_cell_length_c                   26.3997(4)
_cell_measurement_reflns_used    62970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.395
_cell_volume                     4395.60(10)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0947
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            51748
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.597
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.627
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         7789
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0602P)^2^+3.7541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                4991
_reflns_number_total             7789
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2438.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229536
_cod_database_fobs_code          2229536