([2.2.2]Cryptand)potassium (4-methylbenzenethiolato)[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato]manganate(II) tetrahydrofuran disolvate
Yuan, Yiwen; Li, Jianfeng; IUCrData 7 (2022) x220241–; doi:10.1107/S2414314622002413

data_1566595
_publ_section_title
;
 ([2.2.2]Cryptand)potassium
 (4-methylbenzenethiolato)[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato]manganate(II)
 tetrahydrofuran disolvate
;
_journal_coeditor_code           BT4121
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x220241
_journal_paper_doi               10.1107/S2414314622002413
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac
'[K (C18 H36 N2 O6)] [Mn (C44 H24 Cl4 N4) (C7 H7 S)], 2C4 H8 O'
_chemical_formula_moiety
'C18 H36 K N2 O6 +, C51 H31 Cl4 Mn N4 S -, 2(C4 H8 O)'
_chemical_formula_sum            'C77 H83 Cl4 K Mn N6 O8 S'
_chemical_formula_weight         1488.39
_chemical_name_systematic
'(Cryptand-222)potassium (4-methylbenzenethiolato)[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato]manganate(II) tetrahydrofuran disolvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.5585(8)
_cell_length_b                   24.7224(10)
_cell_length_c                   29.8538(10)
_cell_measurement_reflns_used    2316
_cell_measurement_temperature    99.98
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     14435.3(10)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/4</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      99.98
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ' \w and \f scan '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            102634
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.350
_diffrn_reflns_theta_min         1.904
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.8951
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       prism
_exptl_crystal_F_000             6232
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.708
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         14709
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0387P)^2^+21.8473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                10154
_reflns_number_total             14709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4121sup1.cif
_cod_data_source_block           I
_cod_database_code               1566595
_shelx_estimated_absorpt_t_min   0.797
_shelx_estimated_absorpt_t_max   0.967
_shelx_hkl_checksum              6527
_shelx_res_checksum              2851
_cod_database_fobs_code 1566595