Dichlorido[1-(2-pyridyl)ethanone oximato][1-(2-pyridyl)ethanone oxime]manganese(III)
Jian Zuo; Jianmin Dou; Dacheng Li; Daqi Wang; Yuying Sun; Acta Crystallographica Section E 63 (2007) m3183–m3184; doi:10.1107/S1600536807062605

data_2216613
_publ_section_title
;
 Dichlorido[1-(2-pyridyl)ethanone oximato][1-(2-pyridyl)ethanone
 oxime]manganese(III)
;
_journal_coeditor_code           KP2148
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3183
_journal_page_last               m3184
_journal_paper_doi               10.1107/S1600536807062605
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn Cl2 (C7 H7 N2 O1) (C7 H8 N2 O1)]'
_chemical_formula_moiety         'C14 H15 Cl2 Mn N4 O2'
_chemical_formula_sum            'C14 H15 Cl2 Mn N4 O2'
_chemical_formula_weight         397.14
_chemical_name_systematic
;
Dichlorido[1-(2-pyridyl)ethanone oximato][1-(2-pyridyl)ethanone
oxime]manganese(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.604(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.908(4)
_cell_length_b                   10.590(5)
_cell_length_c                   18.555(8)
_cell_measurement_reflns_used    2984
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.907
_cell_measurement_theta_min      2.215
_cell_volume                     1748.6(14)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SMART (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens 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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8539
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.8061
_exptl_absorpt_correction_T_min  0.5849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0377
_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^)+(0.046P)^2^+0.6261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                2202
_reflns_number_total             3091
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2148.cif
_cod_data_source_block           I
_cod_original_cell_volume        1748.5(14)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               2216613
_cod_database_fobs_code          2216613