From porphyrin sponges to porphyrin sieves: a unique crystalline lattice of aquazinc tetra(4-carboxyphenyl)porphyrin with nanosized channels
Diskin-Posner, Yael; Goldberg, Israel; Chemical Communications  (1999) 1961–; doi:10.1039/a906085e

data_7110672
_publ_section_title
;
 From porphyrin sponges to porphyrin sieves: a unique crystalline lattice
 of aquazinc tetra(4-carboxyphenyl)porphyrin with nanosized channels
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1961
_journal_paper_doi               10.1039/a906085e
_journal_year                    1999
_chemical_formula_moiety         '(C48 H28 N4 O8 Zn).(H2 O).4(C6 H5 N O2)'
_chemical_formula_sum            'C72 H50 N8 O17 Zn'
_chemical_formula_weight         1364.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 99.239(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            2
_cell_length_a                   19.6220(10)
_cell_length_b                   29.6490(10)
_cell_length_c                   7.5130(10)
_cell_measurement_reflns_used    2300
_cell_measurement_temperature    115
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.0
_cell_volume                     4314.2(6)
_computing_cell_refinement       DENZO
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'Ortep & InsightII'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      115
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.452
_diffrn_measured_fraction_theta_max 0.452
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.5 degree Phi & Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6103
_diffrn_reflns_theta_full        25.91
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.343
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1240P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1982
_reflns_number_gt                2096
_reflns_number_total             3629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            906085esup1.cif
_cod_data_source_block           aquaZnTCPP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1240P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1240P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap & geom' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7110672