Crystal structure of (4-cyanopyridine-κ<i>N</i>){5,10,15,20-tetrakis[4-(benzoyloxy)phenyl]porphyrinato-κ^4^<i>N</i>}zinc‒4-cyanopyridine (1/1)
Nasri, Soumaya; Amiri, Nesrine; Turowska-Tyrk, Ilona; Daran, Jean-Claude; Nasri, Habib; Acta Crystallographica Section E 72 (2016) 164–169; doi:10.1107/S2056989016000062

data_2241451
_publ_section_title
;
 Crystal structure of
 (4-cyanopyridine-\k<i>N</i>){5,10,15,20-tetrakis[4-(benzoyloxy)phenyl]porphyrinato-\k^4^<i>N</i>}zinc--4-cyanopyridine
 (1/1)
;
_journal_coeditor_code           XU5882
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              164
_journal_page_last               169
_journal_paper_doi               10.1107/S2056989016000062
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C78 H48 N6 O8 Zn, C6 H4 N2'
_chemical_formula_sum            'C84 H52 N8 O8 Zn'
_chemical_formula_weight         1366.70
_chemical_name_systematic
'(4-Cyanopyridine-\k<i>N</i>)]{5,10,15,20-tetrakis[4-(benzoyloxy)phenyl]porphyrinato-\k^4^<i>N</i>}zinc--4-cyanopyridine (1/1)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                68.207(3)
_cell_angle_beta                 81.077(2)
_cell_angle_gamma                86.866(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8587(3)
_cell_length_b                   16.1619(5)
_cell_length_c                   19.2167(5)
_cell_measurement_reflns_used    9704
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.82
_cell_measurement_theta_min      3.81
_cell_volume                     3378.43(18)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL-2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37755
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.520
_diffrn_reflns_theta_min         2.978
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis Pro (Agilent, 2014)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      1.344
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.857
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         15805
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+3.5911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                11876
_reflns_number_total             15805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5882sup1.cif
_cod_data_source_block           I
_cod_database_code               2241451
_shelx_hkl_checksum              23166
_shelx_res_checksum              58426
_shelxl_version_number           .2013
_cod_database_fobs_code 2241451