Two rare indium-based porous metal‒metalloporphyrin frameworks exhibiting interesting CO2 uptake
Gao, Wen-Yang; Zhang, Zhuxiu; Cash, Lindsay; Wojtas, Lukasz; Chen, Yu-Sheng; Ma, Shengqian; CrystEngComm 15 (2013) 9320–; doi:10.1039/c3ce41090k

data_7211011
_publ_section_title
;
 Two rare indium-based porous metal--metalloporphyrin frameworks
 exhibiting interesting CO2 uptake
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9320
_journal_paper_doi               10.1039/c3ce41090k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         In
_chemical_formula_sum            'C72 H40 In2 N4 O10'
_chemical_formula_weight         1350.72
_chemical_melting_point          Not
_chemical_name_common            MMPF-8
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 92.6350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   41.982(2)
_cell_length_b                   21.5588(12)
_cell_length_c                   43.755(2)
_cell_measurement_temperature    100(2)
_cell_volume                     39560(3)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008); OLEX2 (2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            147776
_diffrn_reflns_theta_full        11.35
_diffrn_reflns_theta_max         11.35
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.9200
_exptl_absorpt_correction_T_min  0.8833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10848
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.250(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2786
_refine_ls_number_reflns         34753
_refine_ls_number_restraints     2063
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0699
_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^)+(0.0994P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1891
_reflns_number_gt                21260
_reflns_number_total             34753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41090k.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        39560(4)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7211011