Bis[tris(3-isopropylpyrazolyl)methanesulfonato]manganese(II) dichloromethane disolvate
Jernigan, Finith E.; Jové, Fernando A.; Papish, Elizabeth T.; Yap, Glenn P. A.; Acta Crystallographica Section E 62 (2006) m3172–m3173; doi:10.1107/S1600536806044606

data_2211307
_publ_section_title
;
 Bis[tris(3-isopropylpyrazolyl)methanesulfonato]manganese(II)
 dichloromethane disolvate
;
_journal_coeditor_code           BV2037
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3172
_journal_page_last               m3173
_journal_paper_doi               10.1107/S1600536806044606
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C19 H27 N6 O3 S1)2], 2C H2 Cl2'
_chemical_formula_moiety         'C38 H54 Mn N12 O6 S2, 2C H2 Cl2'
_chemical_formula_sum            'C40 H58 Cl4 Mn N12 O6 S2'
_chemical_formula_weight         1063.84
_chemical_name_systematic
;
Bis[tris(3-isopropylpyrazolyl)methanesulfonato]manganese(II)
dichloromethane disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 108.626(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.437(6)
_cell_length_b                   21.860(8)
_cell_length_c                   11.341(6)
_cell_measurement_reflns_used    994
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      2.66
_cell_volume                     2452(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL, Sheldrick (2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 835.6
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0919
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11367
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.8844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.644
_refine_diff_density_min         -1.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0763
_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^)+(0.1003P)^2^+2.0495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2092
_reflns_number_gt                3243
_reflns_number_total             4285
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2037.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211307
_cod_database_fobs_code          2211307