Interpenetrating Metal-Metalloporphyrin Framework for Selective CO2 Uptake and Chemical Transformation of CO2.
Gao, Wen-Yang; Tsai, Chen-Yen; Wojtas, Lukasz; Thiounn, Timmy; Lin, Chu-Chieh; Ma, Shengqian; Inorganic chemistry 55 (2016) 7291–7294; doi:10.1021/acs.inorgchem.6b00937

data_4348072
_publ_section_title
;
 Interpenetrating Metal-Metalloporphyrin Framework for Selective CO2
 Uptake and Chemical Transformation of CO2.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7291
_journal_page_last               7294
_journal_paper_doi               10.1021/acs.inorgchem.6b00937
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C102 H54 N12 O13 Zn7, 3(O)'
_chemical_formula_sum            'C102 H54 N12 O16 Zn7'
_chemical_formula_weight         2161.16
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   34.7050(9)
_cell_length_b                   34.7050(9)
_cell_length_c                   37.9023(12)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      68.86
_cell_measurement_theta_min      2.55
_cell_volume                     39534.9(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42135
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         2.546
_diffrn_source                   'INCOATEC Imus micro-focus source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.1814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1469 before and 0.0767 after correction.
The Ratio of minimum to maximum transmission is 0.2408.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_description       block
_exptl_crystal_F_000             13056
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7734
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+500.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2231
_refine_ls_wR_factor_ref         0.2403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3835
_reflns_number_total             7734
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00937_si_002.cif
_cod_data_source_block           wy_znbcpp_0m_sqd
_cod_original_cell_volume        39535(2)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4348072
_shelx_estimated_absorpt_t_max   0.462
_shelx_estimated_absorpt_t_min   0.462
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C24, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C16, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Fixed Sof: O27(0.5) O50(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C23(H23),
 C24(H24), C25(H25), C32(H32), C33(H33), C35(H35), C36(H36), C42(H42), C43(H43),
  C45(H45), C47(H47), C48(H48)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20