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_4132838
_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 Pt'
_chemical_formula_sum            'C208 H176 Cl0 Cu8 F0 N8 P16 Pt'
_chemical_formula_weight         3986.50
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.729(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.102(3)
_cell_length_b                   41.025(7)
_cell_length_c                   26.653(3)
_cell_measurement_reflns_used    9590
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.41
_cell_volume                     22749(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_sigmaI/netI    0.1171
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            184556
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8120
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.055
_refine_diff_density_min         -1.780
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2183
_refine_ls_number_reflns         52228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                29570
_reflns_number_total             52228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b06901_si_003.cif
_cod_data_source_block           sq
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4132838