Supramolecular Multiporphyrin Architecture. Coordination Polymers and Open Networks in Crystals of Tetrakis(4-cyanophenyl)- and Tetrakis(4-nitrophenyl)metalloporphyrin
R. Krishna Kumar; S. Balasubramanian; Israel Goldberg; Inorganic Chemistry 37 (1998) 541–552; doi:10.1021/ic971259u

data_4322648
_publ_section_title
;
 Supramolecular Multiporphyrin Architecture. Coordination Polymers and
 Open Networks in Crystals of Tetrakis(4-cyanophenyl)- and
 Tetrakis(4-nitrophenyl)metalloporphyrin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              541
_journal_page_last               552
_journal_paper_doi               10.1021/ic971259u
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C48 H24 N8 Zn . C H Cl3 . C6 H6'
_chemical_formula_sum            'C55 H31 Cl3 N8 Zn'
_chemical_formula_weight         975.6
_chemical_name_systematic
; 
 zinc(II)-tetra(4-cyanophenyl)porphyrin chloroform benzene (1:1:1) solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.570(4)
_cell_length_b                   30.037(7)
_cell_length_c                   16.099(6)
_cell_measurement_temperature    298(2)
_cell_volume                     4586(3)
_diffrn_ambient_temperature      298(2)
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.1085
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4404
_diffrn_reflns_theta_max         20.97
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.758
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             1940
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.721
_refine_ls_goodness_of_fit_obs   0.761
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         4118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.721
_refine_ls_restrained_S_obs      0.761
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_obs          0.1018
_refine_ls_shift/esd_max         4.765
_refine_ls_shift/esd_mean        0.116
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.4138P)^2^+14.1298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3619
_refine_ls_wR_factor_obs         0.3100
_reflns_number_observed          2705
_reflns_number_total             4118
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971259u_09.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.4138P)^2^+14.1298P] 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^)+(0.4138P)^2^+14.1298P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4585.9(28)
_cod_database_code               4322648