Bis(1-methyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)[<i>N</i>,<i>N</i>'-<i>o</i>-phenylenebis(pyridine-2-carboxamido)-κ^4^<i>N</i>]manganese(II)
Zahran, Zaki N.; Xu, Nan; Powell, Douglas R.; Richter-Addo, George B.; Acta Crystallographica Section E 65 (2009) m75–; doi:10.1107/S1600536808041640

data_2220598
_publ_section_title
Bis(1-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)[<i>N</i>,<i>N</i>'-<i>o</i>-phenylenebis(pyridine-2-carboxamido)-\k^4^<i>N</i>]manganese(II)
_journal_coeditor_code           PK2130
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m75
_journal_paper_doi               10.1107/S1600536808041640
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C18 H12 N4 O2) (C4 H6 N2)2]'
_chemical_formula_moiety         'C26 H24 Mn N8 O2'
_chemical_formula_sum            'C26 H24 Mn N8 O2'
_chemical_formula_weight         535.47
_chemical_name_systematic
;
Bis(1-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)[<i>N</i>,<i>N</i>'-<i>o</i>-
phenylenebis(pyridine-2-carboxamidato)-\k^4^<i>N</i>]manganese(II)
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.819(3)
_cell_length_b                   9.894(2)
_cell_length_c                   17.864(4)
_cell_measurement_reflns_used    6910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.53
_cell_volume                     2442.5(9)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8288
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.190
_refine_ls_abs_structure_details 'Flack (1983), 989 Friedel pairs'
_refine_ls_abs_structure_Flack   0.046(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3473
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.038P)^2^+0.1P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                3301
_reflns_number_total             3473
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2130.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Balancing the opening and closing italics markup tags ("<i>", "</i>")
 in the _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30
;
_cod_database_code               2220598
_cod_database_fobs_code          2220598