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_4322646
_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 . 3(C7 H8 O2)'
_chemical_formula_sum            'C69 H48 N8 O6 Zn'
_chemical_formula_weight         1150.5
_chemical_name_systematic
; 
 zinc(II)-tetra(4-cyanophenyl)porphyrin tri(guaiacol) solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                85.89(2)
_cell_angle_beta                 86.91(2)
_cell_angle_gamma                87.65(2)
_cell_formula_units_Z            1
_cell_length_a                   8.870(2)
_cell_length_b                   12.406(3)
_cell_length_c                   12.985(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1422.1(5)
_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  0.0081
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4751
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.484
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             528
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0630(56)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_obs          0.0585
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1076P)^2^+0.0598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1659
_refine_ls_wR_factor_obs         0.1563
_reflns_number_observed          4005
_reflns_number_total             4737
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971259u_07.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1076P)^2^+0.0598P] 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^)+(0.1076P)^2^+0.0598P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322646