Crystal structure of an unknown solvate of (piperazine-κ<i>N</i>){5,10,15,20-tetrakis[4-(benzoyloxy)phenyl]porphyrinato-κ^4^<i>N</i>}zinc
Nasri, Soumaya; Ezzayani, Khaireddine; Turowska-Tyrk, Ilona; Roisnel, Thierry; Nasri, Habib; Acta Crystallographica Section E 72 (2016) 937–942; doi:10.1107/S2056989016009269

data_2241720
_publ_section_title
;
 Crystal structure of an unknown solvate of
 (piperazine-\k<i>N</i>){5,10,15,20-tetrakis[4-(benzoyloxy)phenyl]porphyrinato-\k^4^<i>N</i>}zinc
;
_journal_coeditor_code           LH5815
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              937
_journal_page_last               942
_journal_paper_doi               10.1107/S2056989016009269
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zn (C72 H44 N4 O8)(C4 H10 N2)]'
_chemical_formula_moiety         'C76 H54 N6 O8 Zn'
_chemical_formula_sum            'C76 H54 N6 O8 Zn'
_chemical_formula_weight         1244.62
_chemical_name_systematic
;
(Piperazine-\k<i>N</i>){5,10,15,20-tetrakis[4-(benzoyloxy)phenyl]\
porphyrinato-\k^4^<i>N</i>}zinc unknown solvate
;
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                102.338(3)
_cell_angle_beta                 100.996(3)
_cell_angle_gamma                98.412(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4332(8)
_cell_length_b                   20.1895(17)
_cell_length_c                   21.0104(19)
_cell_measurement_reflns_used    9221
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.48
_cell_volume                     3364.6(5)
_computing_cell_refinement
;
APEX3 (Bruker, 2015) and SAINT (Bruker, 2015)
;
_computing_data_collection
;
SAINT (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL-2015 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004-1.0 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60504
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.917
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       prism
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.535
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         13198
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+3.3556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                11791
_reflns_number_total             13198
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5815sup1.cif
_cod_data_source_block           I
_cod_database_code               2241720
_cod_database_fobs_code          2241720
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.935
_shelx_hkl_checksum              20387
_shelx_res_checksum              48430
_shelxl_version_number           .2013