A one-dimensional manganese(III)‒porphyrin coordination polymer: crystal structure and photophysical properties
Wen-Tong Chen; Acta Crystallographica, Section C 76 (2020) 375–380; doi:10.1107/S2053229620004350

data_2022165
_publ_section_title
;
 A one-dimensional manganese(III)--porphyrin coordination polymer: crystal
 structure and photophysical properties
;
_journal_coeditor_code           OC3002
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              375
_journal_page_last               380
_journal_paper_doi               10.1107/S2053229620004350
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Mn Cl (C40 H24 N8)]'
_chemical_formula_moiety         'C40 H24 Cl Mn N8'
_chemical_formula_sum            'C40 H24 Cl Mn N8'
_chemical_formula_weight         707.06
_chemical_name_common
'[Mn(3+)Cl(tetra-3-pyridinyl-21H,23H-Porphine(2-))]'
_chemical_name_systematic
<i>catena</i>-Poly[[chloridomanganese(III)]-\m~2~-5,10,15,20-tetrakis(pyridin-3-yl)-21<i>H</i>,23<i>H</i>-porphinato(2-)-\k^5^<i>N</i>^21^,<i>N</i>^22^,<i>N</i>^23^,<i>N</i>^24^:<i>N</i>^5^]
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 95.920(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5189(4)
_cell_length_b                   14.2450(5)
_cell_length_c                   23.4079(9)
_cell_measurement_reflns_used    6010
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7510
_cell_measurement_theta_min      3.7640
_cell_volume                     3157.1(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005) and <i>ASP</i>
(Chen, 2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0894
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku OD SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12826
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         3.500
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.361
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0448P)^2^+1.8589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                4759
_reflns_number_total             5560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oc3002sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022165
_shelx_hkl_checksum              13745
_shelx_res_checksum              23032
_cod_database_fobs_code 2022165