Synthesis and crystal structure of <i>catena</i>-poly[[bis[(2,2';6',2''-terpyridine)manganese(II)]-μ~4~-pentathiodiantimonato] tetrahydrate] showing a 1D MnSbS network
Danker, Felix; Näther, Christian; Bensch, Wolfgang; Acta Crystallographica Section E 76 (2020) 32–37; doi:10.1107/S2056989019016268

data_2243231
_publ_section_title
;
 Synthesis and crystal structure of
 <i>catena</i>-poly[[bis[(2,2';6',2''-terpyridine)manganese(II)]-\m~4~-pentathiodiantimonato]
 tetrahydrate] showing a 1D MnSbS network
;
_journal_coeditor_code           LH5938
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              32
_journal_page_last               37
_journal_paper_doi               10.1107/S2056989019016268
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Mn2 Sb2 S5 (C15 H11 N3 )2] , 4H2 O'
_chemical_formula_sum            'C30 H30 Mn2 N6 O4 S5 Sb2'
_chemical_formula_weight         1052.28
_chemical_name_systematic
'<i>catena</i>-Poly[[bis[(2,2';6',2''-terpyridine)manganese(II)]-\m~4~-pentathiodiantimonato] tetrahydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                104.293(3)
_cell_angle_beta                 101.701(3)
_cell_angle_gamma                112.585(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9227(5)
_cell_length_b                   12.1592(6)
_cell_length_c                   14.9217(7)
_cell_measurement_reflns_used    12925
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.183
_cell_measurement_theta_min      1.493
_cell_volume                     1825.27(17)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2008)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2008)
;
_computing_data_reduction
;
X-Area (Stoe & Cie, 2008)
;
_computing_molecular_graphics
;
DIAMOND  (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF  (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7084
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.183
_diffrn_reflns_theta_min         1.493
_exptl_absorpt_coefficient_mu    2.471
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6242
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Red and X-Shape; Stoe & Cie, 2008)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.984
_refine_ls_extinction_coef       0.0156(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1094P)^2^+7.9201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                5834
_reflns_number_total             7084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5938sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1825.27(15)
_cod_database_code               2243231
_shelx_hkl_checksum              51014
_shelx_res_checksum              86305
_cod_database_fobs_code 2243231