5,10,15,20-tetrakis-tetratolylporphyrinatonitridomanganese(V)
Shields, Mason R.; Guzei, Ilia A.; Goll, James G.; Acta Crystallographica Section E 70 (2014) 242–245; doi:10.1107/S1600536814020558

data_2240021
_publ_contact_author
;
Guzei, Ilia A.
;
_publ_section_title
;
 5,10,15,20-tetrakis-tetratolylporphyrinatonitridomanganese(V)
;
_journal_coeditor_code           ZL2598
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              242
_journal_page_last               245
_journal_paper_doi               10.1107/S1600536814020558
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C48 H36 Mn N5'
_chemical_formula_sum            'C48 H36 Mn N5'
_chemical_formula_weight         737.76
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.188(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2619(10)
_cell_length_b                   8.6200(11)
_cell_length_c                   15.4685(18)
_cell_measurement_reflns_used    6388
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.052
_cell_measurement_theta_min      3.107
_cell_volume                     1896.6(4)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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OLEX2 (Dolomanov <i>et al.</i>,  2009), publCIF (Westrip, 2010),
<i>GX</i> (Guzei, 2013)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.60\% \w and 0.6\% \f scans'
_diffrn_radiation_monochromator  'equatorially mounted graphite'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30677
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         70.083
_diffrn_reflns_theta_min         3.107
_exptl_absorpt_coefficient_mu    3.143
_exptl_absorpt_correction_T_max  0.6617
_exptl_absorpt_correction_T_min  0.5294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+2.3400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                3184
_reflns_number_total             3602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2598sup1.cif
_cod_data_source_block           I
_cod_database_code               2240021
_cod_database_fobs_code          2240021
_shelx_estimated_absorpt_t_min   0.611
_shelx_estimated_absorpt_t_max   0.912
_shelx_hkl_checksum              34221
_shelx_res_checksum              87000
_shelxl_version_number           2.014