Synthesis and Selective CO2 Capture Properties of a Series of Hexatopic Linker-Based Metal-Organic Frameworks.
Nguyen, Phuong T. K.; Nguyen, Huong T. D.; Pham, Hung Q.; Kim, Jaheon; Cordova, Kyle E.; Furukawa, Hiroyasu; Inorganic chemistry 54 (2015) 10065–10072; doi:10.1021/acs.inorgchem.5b01900

data_4346655
_publ_section_title
;
 Synthesis and Selective CO2 Capture Properties of a Series of Hexatopic
 Linker-Based Metal-Organic Frameworks.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10065
_journal_page_last               10072
_journal_paper_doi               10.1021/acs.inorgchem.5b01900
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '0.5(C96 H48 Ni4 O24)'
_chemical_formula_sum            'C48 H24 Ni2 O12'
_chemical_formula_weight         910.09
_chemical_name_systematic        NiCPB
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-12-29
_audit_creation_method
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4973)
;
_cell_angle_alpha                90
_cell_angle_beta                 123.0280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2264(3)
_cell_length_b                   29.4379(6)
_cell_length_c                   12.4371(3)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.261
_cell_measurement_theta_min      3.002
_cell_volume                     4980.83(19)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX 2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40304
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.352
_diffrn_reflns_theta_min         3.002
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.917041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.03 (Bruker,200?) was used for absorption correction.
R(int) was 0.0655 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.9170.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
_exptl_crystal_preparation       'solvothermal reaction in DMF/EtOH'
_exptl_crystal_recrystallization_method 'solvothermal reaction'
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.056
_platon_squeeze_details
;
;
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+18.6086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3397
_reflns_number_total             4450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01900_si_002.cif
_cod_data_source_block           nicpb
_cod_database_code               4346655
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.925
_shelx_estimated_absorpt_t_min   0.778
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C11(H11), C12(H12), C16(H16), C17(H17), C19(H19), C20(H20),
 C23(H23), C24(H24), C26(H26), C27(H27)
;
_olex2_exptl_crystal_mounting_method cryoloop
_olex2_submission_original_sample_id NiCPB
_olex2_submission_special_instructions 'No special instructions were received'