Ionothermal synthesis and characterization of two cluster chalcohalides: [Cr7S8Cl2(NH3)14.5(H2O)1.5]Cl3·H2O and [Emim]2[Sn2As2S4(S2)2Br2.43Cl1.56]
Du, Ke-Zhao; Feng, Mei-Ling; Li, Jian-Rong; Huang, Xiao-Ying; CrystEngComm 15 (2013) 5594–; doi:10.1039/c3ce40592c

data_7209996
_publ_section_title
;
 Ionothermal synthesis and characterization of two cluster chalcohalides:
 [Cr7S8Cl2(NH3)14.5(H2O)1.5]Cl3&#x00B7;H2O and
 [Emim]2[Sn2As2S4(S2)2Br2.43Cl1.56]
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5594
_journal_paper_doi               10.1039/c3ce40592c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'As2 Br2.43 Cl1.56 S8 Sn2, 2(C6 H11 N2)'
_chemical_formula_sum            'C12 H22 As2 Br2.43 Cl1.56 N4 S8 Sn2'
_chemical_formula_weight         1115.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   15.1894(4)
_cell_length_b                   12.7155(3)
_cell_length_c                   16.4353(4)
_cell_measurement_reflns_used    2838
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2033
_cell_measurement_theta_min      2.4239
_cell_volume                     3174.33(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8628
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    7.379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2111
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3451
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+1.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                2704
_reflns_number_total             3451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40592c.txt
_cod_data_source_block           duke
_cod_database_code               7209996