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_7048330
_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         'C55 H42 Cu N4 O2 P2, B F4'
_chemical_formula_sum            'C55 H42 B Cu F4 N4 O2 P2'
_chemical_formula_weight         1003.21
_chemical_name_systematic
'((4-(1'H-[1, 3?-bipyrazol]-1'-yl)phenyl)(phenyl)methanone) ((oxybis(2,1-phenylene))bis(diphenylphosphane)) copper(I) tetrafluoro?borate'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-22
_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                90
_cell_angle_beta                 91.3520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.2797(2)
_cell_length_b                   30.1904(3)
_cell_length_c                   11.65080(10)
_cell_measurement_reflns_used    24342
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      70.3920
_cell_measurement_theta_min      4.3630
_cell_volume                     9592.75(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_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    -15.00  21.00   1.00    2.55    --    0.00 -57.00 150.00   36
  2  \w    -64.00 -37.00   1.00    2.55    --    0.00 -57.00 150.00   27
  3  \w    -59.00  11.00   1.00    2.55    --    0.00 -57.00  30.00   70
  4  \w      6.00  69.00   1.00   10.20    --   54.00 -38.00  60.00   63
  5  \w     44.00 111.00   1.00   10.20    --   54.00-125.00 -90.00   67
  6  \w    -15.00  37.00   1.00   10.20    --   54.00 -57.00 -90.00   52
  7  \w     63.00 116.00   1.00   10.20    --   54.00  57.00-180.00   53
  8  \w     86.00 123.00   1.00   10.20    --   54.00  57.00  60.00   37
  9  \w     36.00  81.00   1.00   10.20    --   54.00  57.00  60.00   45
 10  \w     42.00  90.00   1.00   10.20    --  108.00 -77.00 -30.00   48
 11  \w     85.00 115.00   1.00   10.20    --  108.00  77.00-120.00   30
 12  \w     78.00 115.00   1.00   10.20    --  108.00  25.00 -90.00   37
 13  \w    150.00 177.00   1.00   10.20    --  108.00  77.00-120.00   27
 14  \w    111.00 137.00   1.00   10.20    --  108.00 -91.00 -90.00   26
 15  \w     38.00  73.00   1.00   10.20    --  108.00-111.00  30.00   35
 16  \w    104.00 139.00   1.00   10.20    --  108.00  25.00-120.00   35
 17  \w    139.00 165.00   1.00   10.20    --  108.00  77.00 120.00   26
 18  \w     67.00 137.00   1.00   10.20    --  108.00 -77.00 150.00   70
 19  \w     87.00 134.00   1.00   10.20    --  108.00  38.00 -60.00   47
 20  \w     58.00 109.00   1.00   10.20    --  108.00-111.00 150.00   51
 21  \w    127.00 177.00   1.00   10.20    --  108.00  38.00-180.00   50
 22  \w     84.00 115.00   1.00   10.20    --  108.00  38.00-180.00   31
 23  \w    100.00 129.00   1.00   10.20    --  108.00 -77.00 -30.00   29
 24  \w    131.00 163.00   1.00   10.20    --  108.00  25.00 -90.00   32
 25  \w     72.00 100.00   1.00   10.20    --  108.00 -77.00 120.00   28
 26  \w     65.00 108.00   1.00   10.20    --  108.00-111.00-180.00   43
 27  \w    101.00 145.00   1.00   10.20    --  108.00 111.00   0.00   44
 28  \w     66.00  91.00   1.00   10.20    --  108.00 -91.00 -90.00   25
 29  \w     67.00 104.00   1.00   10.20    --  108.00-111.00 -30.00   37
 30  \w     44.00 112.00   1.00   10.20    --  108.00 -50.00 -30.00   68
 31  \w     35.00  88.00   1.00   10.20    --  108.00 -25.00   0.00   53
 32  \w    100.00 125.00   1.00   10.20    --  108.00 -25.00   0.00   25
 33  \w     47.00  72.00   1.00   10.20    --  108.00-111.00-120.00   25
 34  \w     53.00 130.00   1.00   10.20    --  108.00 -63.00  60.00   77
 35  \w    148.00 174.00   1.00   10.20    --  108.00  25.00 150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0156725000
_diffrn_orient_matrix_UB_12      -0.0487446000
_diffrn_orient_matrix_UB_13      0.0129610000
_diffrn_orient_matrix_UB_21      -0.0195626000
_diffrn_orient_matrix_UB_22      -0.0000954000
_diffrn_orient_matrix_UB_23      -0.1251157000
_diffrn_orient_matrix_UB_31      0.0506147000
_diffrn_orient_matrix_UB_32      -0.0151245000
_diffrn_orient_matrix_UB_33      -0.0408694000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            60932
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.557
_diffrn_reflns_theta_min         4.068
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             4128
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/EtOH'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.419
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1300
_refine_ls_number_reflns         18213
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0612
_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^)+(0.0290P)^2^+32.6615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16302
_reflns_number_total             18213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04360d3.cif
_cod_data_source_block           1864205_OBC
_cod_depositor_comments
'Adding full bibliography for 7048330--7048333.cif.'
_cod_database_code               7048330
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C N H O'
_shelx_estimated_absorpt_t_max   0.841
_shelx_estimated_absorpt_t_min   0.762
_reflns_odcompleteness_completeness 92.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F6B) \\sim Ueq, Uanis(F5B) \\sim Ueq, Uanis(F8B) \\sim Ueq, Uanis(F7B)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Sof(F4B)=1-FVAR(1)
 Sof(F4A)=FVAR(1)
 Sof(F3B)=1-FVAR(2)
 Sof(F3A)=FVAR(2)
 Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=1-FVAR(3)
 Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C101(H101), C102(H102), C103(H103), C105(H105), C106(H106), C108(H108),
 C109(H109), C111(H111), C112(H112), C115(H115), C116(H116), C117(H117),
 C118(H118), C119(H119), C121(H121), C122(H122), C123(H123), C124(H124),
 C125(H125), C127(H127), C128(H128), C129(H129), C130(H130), C131(H131),
 C133(H133), C134(H134), C135(H135), C136(H136), C139(H139), C140(H140),
 C141(H141), C142(H142), C145(H145), C146(H146), C147(H147), C148(H148),
 C149(H149), C151(H151), C152(H152), C153(H153), C154(H154), C155(H155),
 C201(H201), C202(H202), C203(H203), C205(H205), C206(H206), C208(H208),
 C209(H209), C211(H211), C212(H212), C215(H215), C216(H216), C217(H217),
 C218(H218), C219(H219), C221(H221), C222(H222), C223(H223), C224(H224),
 C225(H225), C227(H227), C228(H228), C229(H229), C230(H230), C231(H231),
 C233(H233), C234(H234), C235(H235), C236(H236), C239(H239), C240(H240),
 C241(H241), C242(H242), C245(H245), C246(H246), C247(H247), C248(H248),
 C249(H249), C251(H251), C252(H252), C253(H253), C254(H254), C255(H255)
;
_shelx_res_checksum              86981
_olex2_date_sample_data_collection 2018-07-28
_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 1.493
_oxdiff_exptl_absorpt_empirical_full_min 0.748