Bis(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)bis(1-methylimidazole-2-carbaldehyde oximato-κ^2^<i>N</i>,<i>O</i>)manganese(III) perchlorate
Wang, Feng; Zhang, Jianming; Wang, Qirong; Huang, Shiying; Acta Crystallographica Section E 64 (2008) m1462–; doi:10.1107/S1600536808034016

data_2219759
_publ_section_title
;Bis(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)bis(1-methylimidazole-2-carbaldehyde
 oximato-\k^2^<i>N</i>,<i>O</i>)manganese(III) perchlorate
;
_journal_coeditor_code           AT2654
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1462
_journal_paper_doi               10.1107/S1600536808034016
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C5 H6 N3 O)2 (C3 H7 N O)] Cl O4'
_chemical_formula_moiety         'C16 H26 Mn N8 O4 +, Cl O4 -'
_chemical_formula_sum            'C16 H26 Cl Mn N8 O8'
_chemical_formula_weight         548.84
_chemical_name_systematic
;
Bis(<i>N</i>,<i>N</i>-dimethylformamide-\kO)bis(1-methylimidazole-2-
carbaldehyde oximato-\k^2^<i>N</i>,<i>O</i>)manganese(III) perchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.841(10)
_cell_angle_beta                 85.273(11)
_cell_angle_gamma                80.471(16)
_cell_formula_units_Z            2
_cell_length_a                   7.6158(11)
_cell_length_b                   12.324(2)
_cell_length_c                   12.8600(16)
_cell_measurement_reflns_used    2239
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      2.46
_cell_volume                     1178.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9397
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.9304
_exptl_absorpt_correction_T_min  0.8497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block '
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+0.2454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                3191
_reflns_number_total             4101
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2654.cif
_cod_data_source_block           I
_cod_database_code               2219759
_cod_database_fobs_code          2219759