Functionalities of One-Dimensional Dynamic Ultramicropores in Nickel(II) Coordination Polymers
Noro, Shin-ichiro; Kitaura, Ryo; Kitagawa, Susumu; Akutagawa, Tomoyuki; Nakamura, Takayoshi; Inorganic Chemistry 45 (2006) 8990–8997; doi:10.1021/ic061052d

data_4332897
_publ_section_title
;
 Functionalities of One-Dimensional Dynamic Ultramicropores in Nickel(II)
 Coordination Polymers
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8990
_journal_page_last               8997
_journal_paper_doi               10.1021/ic061052d
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C45 H36 N20 Ni2 O S4 '
_chemical_formula_sum            'C45 H36 N20 Ni2 O S4'
_chemical_formula_weight         1118.55
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      68
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   18.003(2)
_cell_length_b                   30.929(4)
_cell_length_c                   19.443(3)
_cell_measurement_reflns_used    48062
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     10826(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            83398
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4592.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     352
_refine_ls_number_reflns         2421
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.0041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    6989.9700    9820.5600    3392.4800
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                2421
_reflns_number_total             6215
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic061052dsup1.cif
_cod_data_source_block           '_041203test'
_cod_original_cell_volume        10827(3)
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c a'
_cod_original_formula_sum        'C45 H36 N20 Ni2 O S4 '
_cod_database_code               4332897