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_7121574
_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         'C32 H36 Cl4 Cu2 N8, 0.998(C5 H12)'
_chemical_formula_sum            'C36.99 H47.97 Cl4 Cu2 N8'
_chemical_formula_weight         873.56
_chemical_name_common            6
_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                 95.452(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.499(4)
_cell_length_b                   13.247(6)
_cell_length_c                   18.335(8)
_cell_measurement_reflns_used    2434
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.609
_cell_measurement_theta_min      2.2315
_cell_volume                     2054.9(16)
_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 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32277
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.408
_diffrn_reflns_theta_min         1.899
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       Block
_exptl_crystal_F_000             903.8
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         5121
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0413P)^2^+2.3511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3688
_reflns_number_total             5121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc02197j3.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7121568--7121574.cif.'
_cod_original_cell_volume        2055.1(17)
_cod_database_code               7121574
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.850
_shelx_res_checksum              65971
_shelx_hkl_checksum              16712