Crystal structure of {4-[10,15,20-tris(4-methoxyphenyl)porphyrin-5-yl]benzyl 2-diazoacetato}zinc(II)
Carrie, Daniel; Roisnel, Thierry; Simonneaux, Gerard; Acta Crystallographica Section E 76 (2020) 273–275; doi:10.1107/S2056989020001085

data_2243266
_publ_section_title
;
 Crystal structure of
 {4-[10,15,20-tris(4-methoxyphenyl)porphyrin-5-yl]benzyl
 2-diazoacetato}zinc(II)
;
_journal_coeditor_code           HB7871
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              273
_journal_page_last               275
_journal_paper_doi               10.1107/S2056989020001085
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_iupac          '[Zn (C50 H36 N6 O5)]'
_chemical_formula_moiety         'C50 H36 N6 O5 Zn'
_chemical_formula_sum            'C50 H36 N6 O5 Zn'
_chemical_formula_weight         866.22
_chemical_name_systematic
;
{4-[10,15,20-Tris(4-methoxyphenyl)porphyrin-5-yl]benzyl 2-diazoacetato}zinc(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.523(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8054(8)
_cell_length_b                   19.3938(14)
_cell_length_c                   12.7467(10)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.54
_cell_volume                     2641.7(3)
_computing_cell_refinement
;
APEX3 (Bruker, 2015)
;
_computing_data_collection
;
SAINT (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>SXGRAPH</i> (Farrugia, 1999), Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
<i>CRYSCALC</i> (Roisnel, local program, 2019)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28170
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         2.100
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.420
_refine_ls_abs_structure_details
;
Flack (1983)
;
_refine_ls_abs_structure_Flack   0.033(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         12068
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0738P)^2^+1.1085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                9931
_reflns_number_total             12068
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7871sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2243266
_shelx_hkl_checksum              85438
_shelx_res_checksum              130
_shelx_fab_checksum              55059
_cod_database_fobs_code 2243266