A rationally designed vapoluminescent compound with adsorptive channels and responsive luminophores for volatile organic compounds (VOCs).
Yang, Mingxue; Li, Xiao-Ning; Jia, Ji-Hui; Chen, Xu-Lin; Lu, Can-Zhong; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1179–1183; doi:10.1039/c8dt04360d

data_7048331
_publ_section_title
;
 A rationally designed vapoluminescent compound with adsorptive channels
 and responsive luminophores for volatile organic compounds (VOCs).
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1179
_journal_page_last               1183
_journal_paper_doi               10.1039/c8dt04360d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C67 H49 Cu N5 O3 P2, B F4, C H2 Cl2'
_chemical_formula_sum            'C68 H51 B Cl2 Cu F4 N5 O3 P2'
_chemical_formula_weight         1269.32
_chemical_name_systematic
'((4-(1'H-[1, 3?-bipyrazol]-1'-yl)phenyl) (4-(10H-phenoxazin-10-yl)phenyl)methanone)((oxybis(2,1-phenylene))bis(diphenylphosphane)) copper(I) tetra-fluoroborate, mono-dichloromethane'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-11-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-23 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                96.877(3)
_cell_angle_beta                 106.932(3)
_cell_angle_gamma                113.006(3)
_cell_formula_units_Z            2
_cell_length_a                   14.5410(5)
_cell_length_b                   15.2405(4)
_cell_length_c                   16.9377(6)
_cell_measurement_reflns_used    10760
_cell_measurement_temperature    99.99(17)
_cell_measurement_theta_max      74.6940
_cell_measurement_theta_min      3.5640
_cell_volume                     3186.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(17)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
  1 omega  -45.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8434   37.0000    0.0000 77

  2 omega  -60.00   31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8434   57.0000  120.0000 91

  3 omega   14.00   58.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8434  -99.0000   30.0000 44

  4 omega   45.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8434 -125.0000  -90.0000 51

  5 omega   24.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8434 -125.0000 -150.0000 27

  6 omega   35.00   97.00   1.0000    2.3050
omega____ theta____ kappa____ phi______ frames
    -      108.8680  -45.0000  -30.0000 62

  7 omega   45.00   90.00   1.0000    2.3050
omega____ theta____ kappa____ phi______ frames
    -      108.8680  -30.0000   30.0000 45

  8 omega   35.00   78.00   1.0000    2.3050
omega____ theta____ kappa____ phi______ frames
    -      108.8680  -30.0000    0.0000 43

  9 omega   35.00  104.00   1.0000    2.3050
omega____ theta____ kappa____ phi______ frames
    -      108.8680  -94.0000    0.0000 69

 10 omega   51.00  120.00   1.0000    2.3050
omega____ theta____ kappa____ phi______ frames
    -      108.8680 -125.0000  -60.0000 69

 11 omega   60.00  118.00   1.0000    2.3050
omega____ theta____ kappa____ phi______ frames
    -      108.8680 -125.0000 -180.0000 58

 12 omega   34.00   73.00   1.0000    2.3050
omega____ theta____ kappa____ phi______ frames
    -      108.8680  -30.0000  -90.0000 39

 13 omega   78.00  178.00   1.0000    2.3050
omega____ theta____ kappa____ phi______ frames
    -      108.8680   30.0000 -180.0000 100

 14 omega  138.00  173.00   1.0000    2.3050
omega____ theta____ kappa____ phi______ frames
    -      108.8680  125.0000 -150.0000 35

 15 omega  114.00  171.00   1.0000    2.3050
omega____ theta____ kappa____ phi______ frames
    -      108.8680  125.0000   60.0000 57

 16 omega   44.00  145.00   1.0000    2.3050
omega____ theta____ kappa____ phi______ frames
    -      108.8680  -15.0000  150.0000 101

 17 omega   36.00   90.00   1.0000    2.3050
omega____ theta____ kappa____ phi______ frames
    -      108.8680  -45.0000  150.0000 54

 18 omega   31.00   94.00   1.0000    2.3050
omega____ theta____ kappa____ phi______ frames
    -      108.8680  -94.0000 -180.0000 63

 19 omega  -83.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8434   19.0000  -60.0000 105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1222304000
_diffrn_orient_matrix_UB_12      0.0625670000
_diffrn_orient_matrix_UB_13      0.0272461000
_diffrn_orient_matrix_UB_21      -0.0051401000
_diffrn_orient_matrix_UB_22      -0.0501028000
_diffrn_orient_matrix_UB_23      -0.0868141000
_diffrn_orient_matrix_UB_31      -0.0195334000
_diffrn_orient_matrix_UB_32      0.0809175000
_diffrn_orient_matrix_UB_33      -0.0380064000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22764
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.790
_diffrn_reflns_theta_min         3.554
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/Et2O'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.524
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         12639
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+2.2808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10809
_reflns_number_total             12639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04360d3.cif
_cod_data_source_block           1864278_POBC_DCM
_cod_depositor_comments
'Adding full bibliography for 7048330--7048333.cif.'
_cod_database_code               7048331
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N P Cu Cl B F'
_shelx_estimated_absorpt_t_max   0.663
_shelx_estimated_absorpt_t_min   0.663
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 O2, N1, C14, C19, C20, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C68(H68a,H68b)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C18(H18), C17(H17), C16(H16), C15(H15), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
  C45(H45), C46(H46), C47(H47), C48(H48), C51(H51), C52(H52), C53(H53),
 C54(H54), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C63(H63), C64(H64),
  C65(H65), C66(H66), C67(H67)
3.c Fitted hexagon refined as free rotating group:
 C14(C19,C18,C17,C16,C15)
;
_shelx_res_checksum              93049
_shelx_fab_checksum              62315
_olex2_submission_special_instructions 'No special instructions were received'