Supramolecular solvatochromism: mechanistic insight from crystallography, spectroscopy and theory.
Nikolayenko, Varvara I.; van Wyk, Lisa M.; Munro, Orde Q.; Barbour, Leonard J.; Chemical communications (Cambridge, England) 54 (2018) 6975–6978; doi:10.1039/c8cc02197j

data_7121568
_publ_section_title
;
 Supramolecular solvatochromism: mechanistic insight from crystallography,
 spectroscopy and theory.
;
_journal_issue                   51
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6975
_journal_page_last               6978
_journal_paper_doi               10.1039/c8cc02197j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C36 H48 Cl4 Cu2 N8 O2 S2'
_chemical_formula_sum            'C36 H48 Cl4 Cu2 N8 O2 S2'
_chemical_formula_weight         957.82
_chemical_name_common            1
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-01-23 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.506(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8724(19)
_cell_length_b                   13.043(3)
_cell_length_c                   17.770(4)
_cell_measurement_reflns_used    764
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.4915
_cell_measurement_theta_min      2.303
_cell_volume                     2046.9(8)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Bruker APEX CCD area -detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.1162
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12728
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.200
_diffrn_reflns_theta_min         1.940
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       Block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0452P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3140
_reflns_number_total             4749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc02197j3.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7121568--7121574.cif.'
_cod_original_cell_volume        2046.9(7)
_cod_database_code               7121568
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.719
_shelx_estimated_absorpt_t_max   0.865
_shelx_res_checksum              76078
_shelx_hkl_checksum              69536