Poly[[[μ~3~-1,3,5-tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene]manganese(II)] methylbenzenesulfonate dihydrate]
Yang, Pei-Pei; Ma, Zhen-Ping; Zhang, Li-Zhi; Gu, Wen; Liu, Xin; Acta Crystallographica Section E 63 (2007) m233–m234; doi:10.1107/S1600536806053712

data_2211729
_publ_section_title
;Poly[[[\m~3~-1,3,5-tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene]manganese(II)]
 methylbenzenesulfonate dihydrate]
;
_journal_coeditor_code           BI2108
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m233
_journal_page_last               m234
_journal_paper_doi               10.1107/S1600536806053712
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C21 H24 N6)2] (C7 H7 O3 S)2, 2H2 O'
_chemical_formula_moiety         'C42 H48 Mn N12 2+, 2(C7 H7 O3 S -) 2H2 O'
_chemical_formula_sum            'C56 H66 Mn N12 O8 S2'
_chemical_formula_weight         1154.27
_chemical_name_systematic
;
Poly[[[\m~3~1,3,5-tris(imidazol-1-ylmethyl)-2,4,6-
trimethylbenzene]manganese(II)] methylbenzenesulfonate dihydrate]
;
_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                64.764(4)
_cell_angle_beta                 88.190(5)
_cell_angle_gamma                63.025(4)
_cell_formula_units_Z            1
_cell_length_a                   11.481(3)
_cell_length_b                   11.635(3)
_cell_length_c                   13.170(3)
_cell_measurement_reflns_used    1774
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.01
_cell_measurement_theta_min      2.22
_cell_volume                     1389.4(6)
_computing_cell_refinement       'SAINT-NT (Bruker, 1998'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1998'
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7123
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             607
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4878
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.9438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                2988
_reflns_number_total             4878
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2108.cif
_cod_data_source_block           I
_cod_database_code               2211729
_cod_database_fobs_code          2211729