Quest for highly porous metal-metalloporphyrin framework based upon a custom-designed octatopic porphyrin ligand
Xi-Sen Wang; Matthew Chrzanowski; Chungsik Kim; Wen-Yang Gao; Lukasz Wojtas; Yu-Sheng Chen; X. Peter Zhang; Shengqian Ma; Chem.Commun. 48 (2012) 7173–; doi:10.1039/c2cc33118g

data_7107987
_publ_section_title
;
 Quest for highly porous metal-metalloporphyrin framework based upon a
 custom-designed octatopic porphyrin ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              7173
_journal_paper_doi               10.1039/c2cc33118g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C156 H60 Co15 N12 O56'
_chemical_formula_weight         3882.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   30.163(4)
_cell_length_b                   30.163(4)
_cell_length_c                   15.4840(19)
_cell_measurement_temperature    100(2)
_cell_volume                     14087(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)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40663
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            55336
_diffrn_reflns_theta_full        10.09
_diffrn_reflns_theta_max         10.09
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_correction_T_min  0.9913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3866
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         2586
_refine_ls_number_restraints     265
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0883
_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^)+(0.2000P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2566
_refine_ls_wR_factor_ref         0.2791
_reflns_number_gt                1971
_reflns_number_total             2586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33118g.txt
_cod_data_source_block           275
_cod_original_cell_volume        14088(3)
_cod_original_sg_symbol_H-M      P4/mbm
_cod_database_code               7107987