Probing halogen⋯halogen interactions via thermal expansion analysis
Ovens, Jeffrey S.; Leznoff, Daniel B.; CrystEngComm 20 (2018) 1769–; doi:10.1039/C7CE02167D

data_7230109
_publ_section_title
;
 Probing halogen&#x22EF;halogen interactions via thermal expansion
 analysis
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1769
_journal_paper_doi               10.1039/C7CE02167D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C6 H6 Au Br2 Cu N4'
_chemical_formula_weight         554.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_update_record
;
2017-09-13 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.7690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5179(11)
_cell_length_b                   5.9393(4)
_cell_length_c                   14.8526(10)
_cell_measurement_reflns_used    5369
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.85
_cell_volume                     1262.22(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
; 
 SHELXT 2014/4 (Sheldrick, 2014)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.001
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.001
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8073
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.001
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.847
_exptl_absorpt_coefficient_mu    19.594
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.918
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.153
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0181P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0363
_reflns_number_gt                1735
_reflns_number_total             1930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce02167d2.cif
_cod_data_source_block           Cu_MeCN_Au3Br
_cod_depositor_comments
'Adding full bibliography for 7230108--7230110.cif.'
_cod_database_code               7230109
_shelxl_version_number           2013-2
_shelx_res_checksum              60644