A Chemopalette Strategy for White Light by Modulating Monomeric and Excimeric Phosphorescence of a Simple Cu(I) Cyclic Trinuclear Unit
Li, Dan; Yang, Hu; Zheng, Ji; Peng, Su-Kao; Zhu, Xiao-Wei; Wan, Meng-Yan; Lu, Weigang; Chemical Communications  (2019) –; doi:10.1039/C9CC00716D

data_7123172
_publ_section_title
;
 A Chemopalette Strategy for White Light by Modulating Monomeric and
 Excimeric Phosphorescence of a Simple Cu(I) Cyclic Trinuclear Unit
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00716D
_journal_year                    2019
_chemical_formula_moiety         'C9 H6 Cl3 Cu3 N6'
_chemical_formula_sum            'C9 H6 Cl3 Cu3 N6'
_chemical_formula_weight         495.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-02-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-16 deposited with the CCDC.    2019-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.5436(11)
_cell_length_b                   8.6121(6)
_cell_length_c                   19.0546(10)
_cell_measurement_reflns_used    4509
_cell_measurement_temperature    300(1)
_cell_measurement_theta_max      76.3800
_cell_measurement_theta_min      5.0210
_cell_volume                     2878.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300(1)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      6.00  31.00   0.50    4.21    --   -0.90  21.00 -47.00   50
  2  \w    -29.00  -4.00   0.50    4.21    --    0.90 -21.00 145.00   50
  3  \w     52.00  77.00   0.50   16.82    --  105.10 -21.00 145.00   50
  4  \w    108.00 180.00   0.50   16.82    --  105.10  21.00 -47.00  144
  5  \w    -31.00  39.00   0.50    4.21    --    0.90  82.00 -90.00  140
  6  \w     -8.00  39.00   0.50    4.21    --    0.90  82.00   0.00   94
  7  \w     16.00 138.00   0.50   16.82    --  105.10 -77.00  30.00  244
  8  \w     73.00 194.00   0.50   16.82    --  105.10  19.00  30.00  242
  9  \w    145.00 170.00   0.50   16.82    --  105.10  82.00-150.00   50
 10  \w     92.00 125.00   0.50   16.82    --  105.10 -57.00 -30.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0167205000
_diffrn_orient_matrix_UB_12      -0.0310724000
_diffrn_orient_matrix_UB_13      -0.0781024000
_diffrn_orient_matrix_UB_21      0.0836832000
_diffrn_orient_matrix_UB_22      -0.0357731000
_diffrn_orient_matrix_UB_23      0.0179811000
_diffrn_orient_matrix_UB_31      -0.0204404000
_diffrn_orient_matrix_UB_32      -0.1726093000
_diffrn_orient_matrix_UB_33      0.0104596000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9360
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.809
_diffrn_reflns_theta_min         4.641
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    10.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_description       needle
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0834P)^2^+3.3182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2123
_reflns_number_total             2916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00716d2.cif
_cod_data_source_block           cl-beta-300k
_cod_database_code               7123172
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'Cu C H N Cl'
_shelx_estimated_absorpt_t_max   0.398
_shelx_estimated_absorpt_t_min   0.308
_reflns_odcompleteness_completeness 98.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9)
;
_shelx_res_checksum              20228
_olex2_submission_original_sample_id Cl-beta-300K
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.758
_oxdiff_exptl_absorpt_empirical_full_min 0.534