Crystal structure of (5-{3-[(1,4,7,10,13-pentaoxa-16-azacyclooctadecan-16-yl)carbonylamino]phenyl}-10,15,20-triphenylporphyrinato)cobalt(II)
Wu, Qi; He, Mingrui; Li, Jianfeng; Acta Crystallographica Section E 73 (2017) 963–966; doi:10.1107/S2056989017007745

data_2242174
_publ_section_title
;
 Crystal structure of
 (5-{3-[(1,4,7,10,13-pentaoxa-16-azacyclooctadecan-16-yl)carbonylamino]phenyl}-10,15,20-triphenylporphyrinato)cobalt(II)
;
_journal_coeditor_code           QM2115
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              963
_journal_page_last               966
_journal_paper_doi               10.1107/S2056989017007745
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Co (C57 H52 N6 O6)]'
_chemical_formula_moiety         'C57 H52 Co N6 O6'
_chemical_formula_sum            'C57 H52 Co N6 O6'
_chemical_formula_weight         975.97
_chemical_name_common            '[Co(T(N-18C6)PP)]'
_chemical_name_systematic
;(5-{3-[(1,4,7,10,13-Pentaoxa-16-azacyclooctadecan-16-yl)carbonylamino]phenyl}-
10,15,20-triphenylporphyrinato)cobalt(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 93.3307(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2445(6)
_cell_length_b                   14.1398(5)
_cell_length_c                   19.6452(7)
_cell_measurement_reflns_used    9294
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.1547
_cell_measurement_theta_min      2.7393
_cell_volume                     4782.1(3)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2013)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELXCIF2014</i> (Sheldrick, 2015b) and enCIFer (Allen <i>et al.</i>,
2004)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST System'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70434
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.174
_diffrn_reflns_theta_min         2.739
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0377P)^2^+5.0698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                8774
_reflns_number_total             10590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qm2115sup1.cif
_cod_data_source_block           I
_cod_database_code               2242174
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.975
_shelx_hkl_checksum              83747
_shelx_res_checksum              56896
_shelxl_version_number           2014/6
_cod_database_fobs_code 2242174