Variations of Structures and Gas Sorption Properties of Three Coordination Polymers Induced by Fluorine Atom Positions in Azamacrocyclic Ligands
Long Jiang; Xian-Rui Meng; Hua Xiang; Ping Ju; Di-Chang Zhong; Tong-Bu Lu; Inorganic Chemistry 51 (2012) 1874–1880; doi:10.1021/ic202168r

data_4328250
_publ_section_title
;
 Variations of Structures and Gas Sorption Properties of Three
 Coordination Polymers Induced by Fluorine Atom Positions in
 Azamacrocyclic Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1874
_journal_page_last               1880
_journal_paper_doi               10.1021/ic202168r
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C114 H132 F6 N20 Ni3 O12'
_chemical_formula_weight         2264.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
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_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.687(2)
_cell_length_b                   16.687(2)
_cell_length_c                   38.706(6)
_cell_measurement_reflns_used    2910
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      61.88
_cell_measurement_theta_min      2.76
_cell_volume                     9334(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            7538
_diffrn_reflns_theta_full        63.59
_diffrn_reflns_theta_max         63.59
_diffrn_reflns_theta_min         3.26
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.7380
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       block
_exptl_crystal_F_000             3570
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_platon_squeeze_details
;

;
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3286
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0680
_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^)+(0.1432P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2180
_reflns_number_gt                1966
_reflns_number_total             3286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202168r_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4328250