A new three-dimensional manganese(II) coordination polymer based on the 1,3,5-tris[(1<i>H</i>-imidazol-1-yl)methyl]benzene ligand
Lu, Xin-Hua; Zhong, Kai-Long; Acta Crystallographica Section C 72 (2016) 895–900; doi:10.1107/S2053229616015965

data_2020647
_publ_section_title
;
 A new three-dimensional manganese(II) coordination polymer based on the
 1,3,5-tris[(1<i>H</i>-imidazol-1-yl)methyl]benzene ligand
;
_journal_coeditor_code           WQ3123
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              895
_journal_page_last               900
_journal_paper_doi               10.1107/S2053229616015965
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Mn (S O4) (C18 H18 N6) (C2 H6 O2)]'
_chemical_formula_moiety         'C20 H24 Mn N6 O6 S'
_chemical_formula_sum            'C20 H24 Mn N6 O6 S'
_chemical_formula_weight         531.45
_chemical_name_systematic
Poly[(ethane-1,2-diol-\k<i>O</i>)(\m-sulfato-\k^2^<i>O</i>:<i>O</i>'){\m~3~-1,3,5-tris[(1<i>H</i>-imidazol-1-yl)methyl]benzene-\k^3^<i>N</i>:<i>N</i>':<i>N</i>''}manganese(II)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_cell_angle_alpha                97.0050(10)
_cell_angle_beta                 97.8850(10)
_cell_angle_gamma                90.9290(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8547(6)
_cell_length_b                   9.9689(7)
_cell_length_c                   12.9721(10)
_cell_measurement_reflns_used    3024
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.32
_cell_volume                     1125.14(14)
_computing_cell_refinement
;
CrystalClear  (Rigaku, 2007)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2007)
;
_computing_data_reduction
;
CrystalClear  (Rigaku, 2007)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8239
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         1.597
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Jacobson, 1998)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       Block
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5541
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+0.3728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                4514
_reflns_number_total             5541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wq3123sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020647.cif.'
_cod_database_code               2020647
_cod_database_fobs_code          2020647
_shelx_estimated_absorpt_t_min   0.800
_shelx_estimated_absorpt_t_max   0.898
_shelx_hkl_checksum              71564
_shelx_res_checksum              95126