A 'pillar-free', highly porous metalloporphyrinic framework exhibiting eclipsed porphyrin arrays
Jacob A. Johnson; Qipu Lin; Lai-Chin Wu; Nasrat Obaidi; Zachary L. Olson; Tyler C. Reeson; Yu-Sheng Chen; Jian Zhang; Chem.Commun. 49 (2013) 2828–; doi:10.1039/c3cc00049d

data_7109018
_publ_section_title
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 A 'pillar-free', highly porous metalloporphyrinic framework exhibiting
 eclipsed porphyrin arrays
;
_journal_name_full               Chem.Commun.
_journal_page_first              2828
_journal_paper_doi               10.1039/c3cc00049d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C100 H52 N4 O21 Zn5'
_chemical_formula_sum            'C100 H52 N4 O21 Zn5'
_chemical_formula_weight         1972.41
_chemical_melting_point          ?
_chemical_name_common            UNLPF-1
_chemical_name_systematic
;
?
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c 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            4
_cell_length_a                   30.701(4)
_cell_length_b                   30.701(4)
_cell_length_c                   28.957(5)
_cell_measurement_temperature    100(2)
_cell_volume                     27293(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.49594
_diffrn_reflns_av_R_equivalents  0.1807
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            95600
_diffrn_reflns_theta_full        14.38
_diffrn_reflns_theta_max         14.38
_diffrn_reflns_theta_min         0.93
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             3992
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3788
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0941P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                1933
_reflns_number_total             3824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc00049d.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'NOT MEASURED' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        27294(9)
_cod_database_code               7109018