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

data_7230108
_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 Cl2 Cu N4'
_chemical_formula_weight         465.55
_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                 115.285(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.304(3)
_cell_length_b                   6.2273(12)
_cell_length_c                   14.009(3)
_cell_measurement_reflns_used    5404
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.94
_cell_volume                     1207.2(4)
_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 0.999
_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  0.0307
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7610
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_min         2.944
_exptl_absorpt_coefficient_mu    14.310
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.561
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.387
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+1.1605P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0449
_reflns_number_gt                1589
_reflns_number_total             1838
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce02167d2.cif
_cod_data_source_block           Cu_MeCN_Au3Cl
_cod_depositor_comments
'Adding full bibliography for 7230108--7230110.cif.'
_cod_database_code               7230108
_shelxl_version_number           2013-2
_shelx_res_checksum              47805