Halogen containing clusters N2Br2, N2Br4, S2Br4and S2Br6yield penannular inclusion compounds
Alshahateet, Solhe F.; Bhadbhade, Mohan M.; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.; CrystEngComm 17 (2015) 9111–; doi:10.1039/C5CE01838B

data_7223154
_publ_section_title
;
 Halogen containing clusters N2Br2, N2Br4, S2Br4and S2Br6yield penannular
 inclusion compounds
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              9111
_journal_paper_doi               10.1039/C5CE01838B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C25 H15.5 Br4 N2.5 S'
_chemical_formula_weight         702.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-19 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                98.268(3)
_cell_angle_beta                 99.550(3)
_cell_angle_gamma                101.403(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7119(10)
_cell_length_b                   10.6252(15)
_cell_length_c                   15.117(2)
_cell_measurement_reflns_used    909
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.72
_cell_measurement_theta_min      2.63
_cell_volume                     1177.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15434
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    6.945
_exptl_absorpt_correction_T_max  0.3372
_exptl_absorpt_correction_T_min  0.1677
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5401
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0751P)^2^+0.4009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                3667
_reflns_number_total             5401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01838b2.cif
_cod_data_source_block           4205_solhe1G
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7223151--7223155.cif.
;
_cod_original_cell_volume        1177.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C25 H15.50 Br4 N2.50 S'
_cod_database_code               7223154