A Robust Microporous Zinc Porphyrin Framework Solid
Dennis W. Smithenry; Scott R. Wilson; Kenneth S. Suslick; Inorganic Chemistry 42 (2003) 7719–7721; doi:10.1021/ic034873g

data_4312629
_publ_contact_author
; 
Kenneth S. Suslick 
University of Illinois 
School of Chemical Sciences 
600 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       ksuslick@uiuc.edu
_publ_contact_author_fax         '1  217 333 2685'
_publ_contact_author_phone       '1  217 333 2794'
_publ_section_title
;
 A Robust Microporous Zinc Porphyrin Framework Solid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7719
_journal_page_last               7721
_journal_paper_doi               10.1021/ic034873g
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C156 H114 N12 O13 Zn7'
_chemical_formula_sum            'C156 H114 N12 O13 Zn7'
_chemical_formula_weight         2822.18
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
2003-06-03   text and data added. dws 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   51.1237(12)
_cell_length_b                   51.1237(12)
_cell_length_c                   51.1237(12)
_cell_measurement_reflns_used    942
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.4
_cell_volume                     133619(5)
_computing_cell_refinement       'SAINT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT V6.22 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL V6.10 (Bruker, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL V6.10 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.10 (Bruker, 2001)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Siemens P4/HiStar'
_diffrn_measurement_method       'profile data from \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating copper anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_wavelength_id  p75tsag2p
_diffrn_reflns_av_R_equivalents  0.1516
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14960
_diffrn_reflns_theta_full        30.95
_diffrn_reflns_theta_max         30.95
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Bruker, 2001)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.561
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             23168
_exptl_crystal_id                p75tsag2p
_exptl_crystal_preparation
; 
The data crystal was mounted using mother liquor in a 0.3 mm capillary. 
;
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.598
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1727
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.644
_refine_ls_R_factor_all          0.2577
_refine_ls_R_factor_gt           0.1922
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4629
_refine_ls_wR_factor_ref         0.4868
_reflns_number_gt                848
_reflns_number_total             1727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034873gsi20030724_033943.cif
_cod_data_source_block           p75tsag2p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     '-F 2uw 2vw 3 '
_cod_original_sg_symbol_H-M      'F d -3 '
_cod_database_code               4312629