White Electroluminescent Phosphine-Chelated Copper Iodide Nanoclusters
Xie, Mingchen; Han, Chunmiao; Zhang, Jing; Xie, Guohua; Xu, Hui; Chemistry of Materials 29 (2017) 6606–; doi:10.1021/acs.chemmater.7b01443

data_4003350
_publ_section_title
;
 White Electroluminescent Phosphine-Chelated Copper Iodide Nanoclusters
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6606
_journal_paper_doi               10.1021/acs.chemmater.7b01443
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         'C72 H52 Cu4 I4 O2 P4'
_chemical_formula_sum            'C72 H52 Cu4 I4 O2 P4'
_chemical_formula_weight         1834.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-03-27
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                93.356(4)
_cell_angle_beta                 94.042(4)
_cell_angle_gamma                101.660(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2695(6)
_cell_length_b                   13.9591(5)
_cell_length_c                   21.6342(11)
_cell_measurement_reflns_used    8275
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0367
_cell_measurement_theta_min      3.2858
_cell_volume                     3315.6(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details
;
  1 omega  -48.00   29.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1627  -57.0000  120.0000 77

  2 omega   35.00  121.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1627  178.0000  -60.0000 86

  3 omega -111.00   13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.9440  -77.0000   30.0000 124

  4 omega -110.00   14.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.9440  -77.0000  -90.0000 124

  5 omega  -54.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1627  -38.0000  -90.0000 125

  6 omega   35.00   66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1627  178.0000  150.0000 31

  7 omega  -25.00   27.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.9440  -99.0000  150.0000 52
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0153965000
_diffrn_orient_matrix_UB_12      -0.0025195000
_diffrn_orient_matrix_UB_13      -0.0324986000
_diffrn_orient_matrix_UB_21      -0.0347167000
_diffrn_orient_matrix_UB_22      -0.0481718000
_diffrn_orient_matrix_UB_23      0.0012151000
_diffrn_orient_matrix_UB_31      -0.0521276000
_diffrn_orient_matrix_UB_32      0.0194951000
_diffrn_orient_matrix_UB_33      0.0053559000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31348
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         3.29
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_refine_diff_density_max         1.353
_refine_diff_density_min         -1.945
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         14644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+7.6520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                10257
_reflns_number_total             14644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b01443_si_002.cif
_cod_data_source_block           151109-xu1
_cod_database_code               4003350
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5AA(H5AA), C23(H23), C26(H26), C35(H35), C38(H38), C39(H39), C42(H42),
 C43(H43), C45(H45), C46(H46), C48(H48), C51(H51), C55(H55), C57(H57), C59(H59),
  C63(H63), C64(H64), C67(H67), C70(H70), C72(H72), C73(H73), C75(H75),
 C76(H76), C78(H78), C81(H81), C82(H82), C83(H83), C87(H87), C92(H92), C94(H94),
  C96(H96), C98(H98), C103(H103), C104(H104), C105(H105), C106(H106),
 C108(H108), C109(H109), C112(H112), C113(H113), C115(H115), C116(H116),
 C47(H47), C56(H56), C101(H101), C6(H6), C8(H8), C1AA(H1AA), C0AA(H0AA),
 C3AA(H3AA), C2(H2), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'