A Microporous Porphyrin-Based Hydrogen-Bonded Organic Framework for Gas Separation
Yang, Wei; Li, Bin; Wang, Hailong; Alduhaish, Osamah; Alfooty, Khalid; Zayed, Mohie Aldin; Li, Peng; Arman, Hadi D.; Chen, Banglin; Crystal Growth & Design 15 (2015) 2000–; doi:10.1021/acs.cgd.5b00147

data_4516286
_publ_section_title
;
 A Microporous Porphyrin-Based Hydrogen-Bonded Organic Framework for Gas
 Separation
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2000
_journal_paper_doi               10.1021/acs.cgd.5b00147
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C56 H42 N24 O Zn'
_chemical_formula_weight         1132.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.109(6)
_cell_angle_beta                 83.989(6)
_cell_angle_gamma                73.423(5)
_cell_formula_units_Z            2
_cell_length_a                   13.5570(10)
_cell_length_b                   17.2802(15)
_cell_length_c                   19.7405(16)
_cell_measurement_reflns_used    3057
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.01
_cell_volume                     4407.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku AFC12/Saturn 724 CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0905
_diffrn_reflns_av_sigmaI/netI    0.1652
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28989
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            voilet
_exptl_crystal_density_diffrn    0.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.529
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         15273
_refine_ls_number_restraints     2277
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.1056
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2471
_refine_ls_wR_factor_ref         0.2647
_reflns_number_gt                8460
_reflns_number_total             15273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00147_si_002.cif
_cod_data_source_block           HOF-7
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C56 H42 N24 O Zn '
_cod_database_code               4516286