Adaptive Coordination-Driven Supramolecular Syntheses toward New Polymetallic Cu(I) Luminescent Assemblies.
Evariste, Sloane; Khalil, Ali Moustafa; Moussa, Mehdi Elsayed; Chan, Alan Kwun-Wa; Hong, Eugene Yau-Hin; Wong, Hok-Lai; Le Guennic, Boris; Calvez, Guillaume; Costuas, Karine; Yam, Vivian Wing-Wah; Lescop, Christophe; Journal of the American Chemical Society 140 (2018) 12521–12526; doi:10.1021/jacs.8b06901

data_4132840
_publ_section_title
;
 Adaptive Coordination-Driven Supramolecular Syntheses toward New
 Polymetallic Cu(I) Luminescent Assemblies.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12521
_journal_page_last               12526
_journal_paper_doi               10.1021/jacs.8b06901
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C208 H176 Cl0 Cu8 F0 N8 P16 Pd'
_chemical_formula_sum            'C208 H176 Cl0 Cu8 F0 N8 P16 Pd'
_chemical_formula_weight         3897.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.747(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.143(2)
_cell_length_b                   40.920(4)
_cell_length_c                   26.645(2)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.25
_cell_volume                     22723(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.1023
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            189122
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_min         2.077
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       block
_exptl_crystal_F_000             7992
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2183
_refine_ls_number_reflns         52214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0704P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30664
_reflns_number_total             52214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b06901_si_002.cif
_cod_data_source_block           sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4132840
_shelx_shelxl_version_number     2014/7