Halogen bonded metal bis(dithiolene) 2D frameworks
Hachem, Hadi; Jeannin, olivier; Fourmigue, Marc; Barriere, Frederic; Lorcy, Dominique; CrystEngComm  (2020) –; doi:10.1039/D0CE00512F

data_7240460
_publ_section_title
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 Halogen bonded metal bis(dithiolene) 2D frameworks
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_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00512F
_journal_year                    2020
_chemical_formula_moiety         'C4 H N O S3'
_chemical_formula_sum            'C4 H N O S3'
_chemical_formula_weight         175.24
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-09-13T15:37:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-04-02 deposited with the CCDC.	2020-05-06 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 98.329(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9123(2)
_cell_length_b                   16.5922(11)
_cell_length_c                   9.7464(5)
_cell_measurement_reflns_used    1811
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.44
_cell_measurement_wavelength     0.71073
_cell_volume                     626.00(6)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.246507
_diffrn_orient_matrix_UB_12      0.013522
_diffrn_orient_matrix_UB_13      -0.005958
_diffrn_orient_matrix_UB_21      -0.070828
_diffrn_orient_matrix_UB_22      0.055471
_diffrn_orient_matrix_UB_23      -0.032721
_diffrn_orient_matrix_UB_31      0.030867
_diffrn_orient_matrix_UB_32      0.019301
_diffrn_orient_matrix_UB_33      0.098218
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4310
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.443
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+0.5735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0
_reflns_number_gt                1183
_reflns_number_total             1415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00512f2.cif
_cod_data_source_block           C4HNOS3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240460
_shelx_res_checksum              47811