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_7705846
_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 H36 Cu I N2 P2'
_chemical_formula_sum            'C41 H36 Cu I N2 P2'
_chemical_formula_weight         809.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 115.0130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.77540(10)
_cell_length_b                   37.3780(3)
_cell_length_c                   10.99940(10)
_cell_measurement_reflns_used    15531
_cell_measurement_temperature    150
_cell_measurement_theta_max      74.6070
_cell_measurement_theta_min      2.3560
_cell_volume                     3642.08(6)
_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      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_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     28.00 114.00   0.50    0.71    --   39.32  52.00  33.00  172
  2  \w    -33.00  64.00   0.50    0.71    --   39.32 -52.00-112.00  194
  3  \w   -134.00-109.00   0.50    0.91    --  -84.50 -52.00-112.00   50
  4  \w    -72.00 -47.00   0.50    0.91    --  -84.50  52.00  33.00   50
  5  \w     86.00 178.00   0.50    0.91    --  109.49  52.00  33.00  184
  6  \w     51.00  77.00   0.50    0.91    --  109.49 -52.00-112.00   52
  7  \w   -124.00 -38.00   0.50    0.71    --  -39.32-178.00  60.00  172
  8  \w    -64.00 -31.00   0.50    0.91    --  -84.50  30.00-150.00   66
  9  \w    -58.00  -3.00   0.50    0.91    --  -84.50  30.00-120.00  110
 10  \w     30.00  67.00   0.50    0.91    --  109.49 -45.00 120.00   74
 11  \w     29.00  65.00   0.50    0.91    --  109.49 -30.00 -60.00   72
 12  \w     31.00  75.00   0.50    0.91    --  109.49 -45.00 -90.00   88
 13  \w     60.00 116.00   0.50    0.91    --  109.49-125.00 -90.00  112
 14  \w     31.00  63.00   0.50    0.91    --  109.49 -30.00 150.00   64
 15  \w     31.00  56.00   0.50    0.91    --  109.49 -30.00-120.00   50
 16  \w     82.00 108.00   0.50    0.91    --  109.49  45.00 150.00   52
 17  \w    121.00 167.00   0.50    0.91    --  109.49  45.00 150.00   92
 18  \w     42.00  86.00   0.50    0.91    --  109.49 -94.00 120.00   88
 19  \w    107.00 136.00   0.50    0.91    --  109.49 -61.00 -30.00   58
 20  \w     39.00  64.00   0.50    0.91    --  109.49 -30.00-150.00   50
 21  \w     50.00  75.00   0.50    0.91    --  109.49 -61.00 -30.00   50
 22  \w     32.00  65.00   0.50    0.91    --  109.49 -30.00 120.00   66
 23  \w     29.00  54.00   0.50    0.91    --  109.49 -30.00  90.00   50
 24  \w     35.00  61.00   0.50    0.91    --  109.49 -30.00 -90.00   52
 25  \w     33.00  65.00   0.50    0.91    --  109.49 -30.00  30.00   64
;
_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      0.1362551000
_diffrn_orient_matrix_UB_12      0.0200089000
_diffrn_orient_matrix_UB_13      0.1055281000
_diffrn_orient_matrix_UB_21      -0.0340075000
_diffrn_orient_matrix_UB_22      -0.0164964000
_diffrn_orient_matrix_UB_23      0.1126192000
_diffrn_orient_matrix_UB_31      0.1025944000
_diffrn_orient_matrix_UB_32      -0.0320355000
_diffrn_orient_matrix_UB_33      0.0079379000
_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  0.0255
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20824
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.510
_diffrn_reflns_theta_min         2.364
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70046
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0383P)^2^+1.8475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6984
_reflns_number_total             7234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03167d2.cif
_cod_data_source_block           cuipph322-mepyz
_cod_database_code               7705846
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C41H36ICuN2P2
_shelx_estimated_absorpt_t_max   0.481
_shelx_estimated_absorpt_t_min   0.279
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C32(H32), C20(H20), C35(H35), C24(H24), C34(H34), C26(H26),
 C14(H14), C33(H33), C30(H30), C27(H27), C41(H41), C37(H37), C6(H6), C18(H18),
 C29(H29), C28(H28), C40(H40), C22(H22), C12(H12), C23(H23), C21(H21), C8(H8),
 C5(H5), C2(H2), C4(H4), C15(H15), C16(H16), C11(H11), C3(H3), C10(H10),
 C17(H17), C9(H9)
2.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C)
;
_shelx_res_checksum              276
_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 2.296
_oxdiff_exptl_absorpt_empirical_full_min 0.580