Di-μ-bromo-bis{bromo[<i>N</i>-(8-quinolyl)-<i>o</i>-phenylenediamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']manganese(II)}
Seewald, Oliver; Flörke, Ulrich; Henkel, Gerald; Acta Crystallographica Section E 61 (2005) m1948–m1950; doi:10.1107/S1600536805027716

data_2206928
_publ_section_title
Di-\m-bromo-bis{bromo[<i>N</i>-(8-quinolyl)-<i>o</i>-phenylenediamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']manganese(II)}
_journal_coeditor_code           CV6571
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1948
_journal_page_last               m1950
_journal_paper_doi               10.1107/S1600536805027716
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn2 Br4 (C15 H13 N3)2]'
_chemical_formula_moiety         'C30 H26 Br4 Mn2 N6'
_chemical_formula_sum            'C30 H26 Br4 Mn2 N6'
_chemical_formula_weight         900.09
_chemical_name_systematic
;
Di-\m-bromo-bis{bromo[N-(8-quinolyl)-o-phenylenediamine-
\k^3^N,N',N'']manganese(II)}
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.055(2)
_cell_angle_beta                 110.397(2)
_cell_angle_gamma                97.351(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8833(7)
_cell_length_b                   9.8725(8)
_cell_length_c                   9.9162(8)
_cell_measurement_reflns_used    2034
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.5
_cell_volume                     773.45(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10807
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  360
_diffrn_standards_number         2052
_exptl_absorpt_coefficient_mu    6.014
_exptl_absorpt_correction_T_max  0.6447
_exptl_absorpt_correction_T_min  0.3792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0281P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                3167
_reflns_number_total             3837
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6571.cif
_cod_data_source_block           I
_cod_database_code               2206928
_cod_database_fobs_code          2206928