Bis{μ-2,2'-[1,1'-(ethane-1,2-diyldinitrilo)diethylidyne]diphenolato-κ^5^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':<i>O</i>}bis[chloridomanganese(III)]
Thampidas, V. S.; Radhakrishnan, T.; Pike, Robert D.; Acta Crystallographica Section E 64 (2008) m307–m307; doi:10.1107/S1600536808000226

data_2217560
_publ_section_title
Bis{\m-2,2'-[1,1'-(ethane-1,2-diyldinitrilo)diethylidyne]diphenolato-\k^5^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':<i>O</i>}bis[chloridomanganese(III)]
_journal_coeditor_code           HY2115
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m307
_journal_page_last               m307
_journal_paper_doi               10.1107/S1600536808000226
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn2 (C18 H18 N2 O2)2 Cl2]'
_chemical_formula_moiety         'C36 H36 Cl2 Mn2 N4 O4'
_chemical_formula_sum            'C36 H36 Cl2 Mn2 N4 O4'
_chemical_formula_weight         769.47
_chemical_name_systematic
;
Bis{\m-2,2'-[1,1'-(ethane-1,2-diyldinitrilo)diethylidyne]diphenolato-
\k^5^O,N,N',O':O}bis[chloridomanganese(III)]
;
_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                97.207(2)
_cell_angle_beta                 94.701(2)
_cell_angle_gamma                108.081(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8261(3)
_cell_length_b                   9.8046(3)
_cell_length_c                   11.2372(4)
_cell_measurement_reflns_used    2781
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.6
_cell_measurement_theta_min      9.8
_cell_volume                     806.49(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12822
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    8.289
_exptl_absorpt_correction_T_max  0.3899
_exptl_absorpt_correction_T_min  0.2049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SAINT-Plus; Bruker, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+1.0982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                2733
_reflns_number_total             2781
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2115.cif
_cod_data_source_block           I
_cod_database_code               2217560
_cod_database_fobs_code          2217560