Crystal structure of <i>cis</i>-7,8-dihydroxy-5,10,15,20-tetraphenylchlorin and its zinc(II)–ethylenediamine complex
Chaudhri, Nivedita; Brückner, Christian; Zeller, Matthias; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022002729

data_2244054
_publ_section_title
;
 Crystal structure of
 <i>cis</i>-7,8-dihydroxy-5,10,15,20-tetraphenylchlorin and its
 zinc(II)--ethylenediamine complex
;
_journal_coeditor_code           DJ2044
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022002729
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C44 H32 N4 O2, C7 H10 N2, [+ solvent]'
_chemical_formula_moiety         'C44 H32 N4 O2, C7 H10 N2, [+ solvent]'
_chemical_formula_sum            'C51 H42 N6 O2'
_chemical_formula_weight         770.90
_chemical_name_common
;
Chlorin dimethylaminopyridine monosolvate
;
_chemical_name_systematic
;
<i>cis</i>-7,8-Dihydroxy-5,10,15,20-tetraphenylchlorin
dimethylaminopyridine monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                69.918(2)
_cell_angle_beta                 74.926(2)
_cell_angle_gamma                84.140(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0193(4)
_cell_length_b                   15.2554(8)
_cell_length_c                   17.7983(10)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.8661
_cell_measurement_theta_min      2.4428
_cell_volume                     2466.9(2)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b),
<i>ShelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48645
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.185
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_description       fragment
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         14738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0604P)^2^+0.2687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                9891
_reflns_number_total             14738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2044sup1.cif
_cod_data_source_block           2PhH2
_cod_database_code               2244054
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              22495
_shelx_res_checksum              48843
_shelx_fab_checksum              6802
_cod_database_fobs_code 2244054