An Unprecedented Pentanary Chalcohalide with the Mn Atoms in Two Chemical Environments: Unique Bonding Characteristics and Magnetic Properties
Zheng, Yu-Jun; Shi, Yong-Fang; Tian, Chong-Bin; Lin, Hua; Wu, Li-Ming; WU, XIN-TAO; Zhu, Qi-Long; Chemical Communications  (2018) –; doi:10.1039/C8CC08380K

data_7122654
_publ_section_title
;
 An Unprecedented Pentanary Chalcohalide with the Mn Atoms in Two Chemical
 Environments: Unique Bonding Characteristics and Magnetic Properties
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC08380K
_journal_year                    2018
_chemical_formula_sum            'Cl Cs2 Ga3 Mn2 S7'
_chemical_formula_weight         844.73
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-14 deposited with the CCDC.
2018-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2467(6)
_cell_length_b                   7.3879(8)
_cell_length_c                   33.600(3)
_cell_measurement_reflns_used    2033
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4700
_cell_measurement_theta_min      2.4236
_cell_volume                     1550.6(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            10052
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.983
_diffrn_reflns_theta_max         24.983
_diffrn_reflns_theta_min         3.303
_exptl_absorpt_coefficient_mu    12.434
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5117
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Light-orange
_exptl_crystal_density_diffrn    3.618
_exptl_crystal_description       Flake
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+4.9966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1275
_reflns_number_total             1469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc08380k2.cif
_cod_data_source_block           Cs2Mn2Ga3S7Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7122654
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              64989