[Mn(dien)2]MnSnS4, [Mn(1,2-dap)]2Sn2S6and [Mn(en)2]MnGeS4: from 1D anionic and neutral chains to 3D neutral frameworks
Yue, Cheng-Yang; Lei, Xiao-Wu; Yin, Ling; Zhai, Xiu-Rong; Ba, Zhong-Ren; Niu, Yan-Qiang; Li, Yue-Peng; CrystEngComm 17 (2015) 814–; doi:10.1039/C4CE02063D

data_7218818
_publ_section_title
;
 [Mn(dien)2]MnSnS4, [Mn(1,2-dap)]2Sn2S6and [Mn(en)2]MnGeS4: from 1D
 anionic and neutral chains to 3D neutral frameworks
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              814
_journal_paper_doi               10.1039/C4CE02063D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C8 H26 Mn2 N6 S4 Sn'
_chemical_formula_weight         563.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 102.1200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3435(11)
_cell_length_b                   17.014(2)
_cell_length_c                   12.8984(15)
_cell_measurement_temperature    296(2)
_cell_volume                     2004.8(4)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       omega-scan
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11496
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_T_max  0.8455
_exptl_absorpt_correction_T_min  0.8015
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.071
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4527
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0702P)^2^+1.6977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                4238
_reflns_number_total             4527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02063d2.cif
_cod_data_source_block           C8H26Mn2N6S4Sn
_cod_depositor_comments
'Adding full bibliography for 7218816--7218818.cif.'
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7218818