Crystal Structure, Magnetic and Catalytic Oxidation Property of Manganese(III) Tetrakis(ethoxycarbonyl)porphyrin
Wang, Hua-Hua; Yuan, Hui-Qing; Mahmood, Mian HR; Jiang, Yi-Yu; Cheng, Fan; Shi, Lei; Liu, Hai-Yang; RSC Adv.  (2015) –; doi:10.1039/C5RA15943A

data_7223136
_publ_section_title
;
 Crystal Structure, Magnetic and Catalytic Oxidation Property of
 Manganese(III) Tetrakis(ethoxycarbonyl)porphyrin
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA15943A
_journal_year                    2015
_chemical_formula_moiety         'C32 H28 Cl Mn N4 O8'
_chemical_formula_sum            'C32 H28 Cl Mn N4 O8'
_chemical_formula_weight         686.99
_chemical_name_common            MnTECP
_chemical_name_systematic
'5,10,15,20-tetrakis(ethyloxycarbonyl)porphyrin manganese(III) chloride '
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-05-15
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_audit_update_record
;
2015-04-11 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.638(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9631(4)
_cell_length_b                   9.6880(3)
_cell_length_c                   21.4177(5)
_cell_measurement_reflns_used    4206
_cell_measurement_temperature    151(5)
_cell_measurement_theta_max      61.0200
_cell_measurement_theta_min      2.9880
_cell_volume                     3051.40(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      151(5)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.9867
_diffrn_measured_fraction_theta_max 0.9865
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0300845000
_diffrn_orient_matrix_UB_12      -0.1094211000
_diffrn_orient_matrix_UB_13      -0.0516746000
_diffrn_orient_matrix_UB_21      0.0458304000
_diffrn_orient_matrix_UB_22      -0.1133368000
_diffrn_orient_matrix_UB_23      0.0453895000
_diffrn_orient_matrix_UB_31      -0.0893299000
_diffrn_orient_matrix_UB_32      -0.0213770000
_diffrn_orient_matrix_UB_33      0.0249215000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10067
_diffrn_reflns_theta_full        61.0012
_diffrn_reflns_theta_max         61.00
_diffrn_reflns_theta_min         3.00
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.4953
_exptl_crystal_F_000             1419.8109
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane and hexane'
_refine_diff_density_max         0.5217
_refine_diff_density_min         -0.4362
_refine_diff_density_rms         0.0749
_refine_ls_d_res_high            0.8814
_refine_ls_d_res_low             14.7059
_refine_ls_goodness_of_fit_ref   0.9094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    17
_refine_ls_number_parameters     481
_refine_ls_number_reflns         4591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9094
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                4119
_reflns_number_total             4591
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5ra15943a1.cif
_cod_data_source_block           MnTECP
_cod_original_cell_volume        3051.41(13)
_cod_database_code               7223136
_reflns_odcompleteness_completeness 98.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
;