[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_7218816
_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            'C4 H16 Ge Mn2 N4 S4'
_chemical_formula_weight         430.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2744(15)
_cell_length_b                   7.8786(9)
_cell_length_c                   12.4054(13)
_cell_measurement_temperature    296(2)
_cell_volume                     1395.1(3)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15025
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    4.496
_exptl_absorpt_correction_T_max  0.7149
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0334P)^2^+0.5593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                1275
_reflns_number_total             1622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02063d2.cif
_cod_data_source_block           C4H16GeMn2N4S4
_cod_depositor_comments
'Adding full bibliography for 7218816--7218818.cif.'
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               7218816