Vapochromic luminescence of a spin-coated copper(I) complex thin film by the direct coordination of vapour molecules.
Kondo, Sae; Yoshimura, Nobutaka; Yoshida, Masaki; Kobayashi, Atsushi; Kato, Masako; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16946–16953; doi:10.1039/d0dt03167d

data_7705847
_publ_section_title
;
 Vapochromic luminescence of a spin-coated copper(I) complex thin film by
 the direct coordination of vapour molecules.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16946
_journal_page_last               16953
_journal_paper_doi               10.1039/d0dt03167d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C41 H35 Cu I N P2'
_chemical_formula_sum            'C41 H35 Cu I N P2'
_chemical_formula_weight         794.08
_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     dual
_audit_creation_date             2020-04-13
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-04-22 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                82.0780(10)
_cell_angle_beta                 85.532(2)
_cell_angle_gamma                63.583(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8484(2)
_cell_length_b                   10.4600(2)
_cell_length_c                   19.4312(4)
_cell_measurement_reflns_used    13802
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.5800
_cell_measurement_theta_min      2.2730
_cell_volume                     1775.26(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_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    -17.00  42.00   0.50    0.17    --  -39.32  21.00  38.00  118
  2  \w   -131.00-105.00   0.50    0.34    --  -84.50 -21.00-128.00   52
  3  \w    -94.00 -68.00   0.50    0.34    --  -84.50 -21.00-128.00   52
  4  \w    -63.00  -2.00   0.50    0.34    --  -84.50  21.00  38.00  122
  5  \w   -169.00-135.00   0.50    0.34    --  -84.50 -21.00-128.00   68
  6  \w     97.00 178.00   0.50    0.34    --  109.49  21.00  38.00  162
  7  \w     51.00  83.00   0.50    0.34    --  109.49  21.00  38.00   64
  8  \w     25.00  63.00   0.50    0.34    --  109.49 -21.00-128.00   76
  9  \w    -94.00 -39.00   0.50    0.17    --  -39.32 -21.00-128.00  110
 10  \w   -125.00 -72.00   0.50    0.17    --  -39.32 178.00 -90.00  106
 11  \w   -124.00 -48.00   0.50    0.17    --  -39.32-178.00  60.00  152
 12  \w    -13.00 122.00   0.50    0.17    --   39.32  21.00  38.00  270
 13  \w    -44.00  20.00   0.50    0.17    --   39.32 -21.00-128.00  128
 14  \w    -54.00 -16.00   0.50    0.34    --  -84.50 125.00-180.00   76
 15  \w    -92.00 -65.00   0.50    0.34    --  -84.50 125.00-180.00   54
 16  \w    -74.00 -13.00   0.50    0.34    --  -84.50  45.00 -30.00  122
 17  \w    -36.00 -10.00   0.50    0.34    --  -84.50  30.00-180.00   52
 18  \w   -113.00 -16.00   0.50    0.34    --  -84.50  77.00-180.00  194
 19  \w     30.00  77.00   0.50    0.34    --  109.49 -45.00   0.00   94
 20  \w     28.00  59.00   0.50    0.34    --  109.49 -30.00 120.00   62
 21  \w     31.00  57.00   0.50    0.34    --  109.49 -45.00 -90.00   52
 22  \w     73.00 140.00   0.50    0.34    --  109.49  30.00 -90.00  134
 23  \w     35.00  79.00   0.50    0.34    --  109.49-125.00 120.00   88
 24  \w     30.00  75.00   0.50    0.34    --  109.49 -45.00  60.00   90
 25  \w     34.00  87.00   0.50    0.34    --  109.49 -77.00-150.00  106
 26  \w     31.00  58.00   0.50    0.34    --  109.49 -30.00 -60.00   54
 27  \w     40.00  65.00   0.50    0.34    --  109.49 -45.00  30.00   50
 28  \w     70.00 106.00   0.50    0.34    --  109.49 -94.00  90.00   72
 29  \w     46.00 109.00   0.50    0.34    --  109.49 -94.00 -90.00  126
 30  \w    115.00 140.00   0.50    0.34    --  109.49 -77.00-150.00   50
 31  \w     59.00 101.00   0.50    0.34    --  109.49 -94.00-180.00   84
 32  \w     59.00 108.00   0.50    0.34    --  109.49 -94.00 -60.00   98
 33  \w     46.00  97.00   0.50    0.34    --  109.49 -94.00   0.00  102
 34  \w     30.00  65.00   0.50    0.34    --  109.49 -45.00 120.00   70
 35  \w     31.00  56.00   0.50    0.34    --  109.49 -30.00-150.00   50
 36  \w     32.00  57.00   0.50    0.34    --  109.49 -30.00   0.00   50
 37  \w     30.00  64.00   0.50    0.34    --  109.49 -30.00  60.00   68
 38  \w     38.00  65.00   0.50    0.34    --  109.49 -94.00  30.00   54
 39  \w    121.00 148.00   0.50    0.34    --  109.49  61.00 -60.00   54
 40  \w     84.00 110.00   0.50    0.34    --  109.49  61.00 -60.00   52
 41  \w     44.00  73.00   0.50    0.34    --  109.49 -45.00  90.00   58
 42  \w     78.00 109.00   0.50    0.34    --  109.49 -94.00  30.00   62
 43  \w     74.00 100.00   0.50    0.34    --  109.49 -94.00 120.00   52
 44  \w     32.00 116.00   0.50    0.34    --  109.49-125.00-120.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1463118000
_diffrn_orient_matrix_UB_12      -0.0186514000
_diffrn_orient_matrix_UB_13      0.0158013000
_diffrn_orient_matrix_UB_21      -0.0951923000
_diffrn_orient_matrix_UB_22      0.1635692000
_diffrn_orient_matrix_UB_23      -0.0158105000
_diffrn_orient_matrix_UB_31      -0.0070933000
_diffrn_orient_matrix_UB_32      -0.0175522000
_diffrn_orient_matrix_UB_33      -0.0768772000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19616
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.570
_diffrn_reflns_theta_min         2.296
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.514
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6937
_reflns_number_total             7055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03167d2.cif
_cod_data_source_block           cuipph32py-29
_cod_database_code               7705847
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C41H35CuINP2
_reflns_odcompleteness_completeness 99.98
_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:
 C24(H24), C18(H18), C14(H14), C16(H16), C3(H3), C15(H15), C32(H32), C23(H23),
 C6(H6), C36(H36), C30(H30), C33(H33), C17(H17), C41(H41), C34(H34), C2(H2),
 C20(H20), C37(H37), C21(H21), C29(H29), C35(H35), C22(H22), C26(H26), C12(H12),
  C10(H10), C4(H4), C8(H8), C5(H5), C39(H39), C40(H40), C11(H11), C38(H38),
 C28(H28), C9(H9), C27(H27)
;
_shelx_res_checksum              2938
_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 1.270
_oxdiff_exptl_absorpt_empirical_full_min 0.861