#------------------------------------------------------------------------------
#$Date: 2019-11-24 17:21:32 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/79/7237965.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7237965
loop_
_publ_author_name
'Miao, Jinling'
'Nie, Yong'
'Li, Yexin'
'Qin, Chengyuan'
'Ren, Yifan'
'Xu, Chunyue'
'Yan, Meijing'
'Liu, Kexin'
'Liu, Guangning'
_publ_section_title
;
 Single-component solid state white-light emission and photoluminescence
 color tuning of a Cd(ii) complex and its application as a luminescence
 thermometer
;
_journal_issue                   43
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              13454
_journal_paper_doi               10.1039/C9TC04033A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C42 H30 Cd3 O12'
_chemical_formula_sum            'C42 H30 Cd3 O12'
_chemical_formula_weight         1063.86
_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             2019-04-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-14 deposited with the CCDC.	2019-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                76.698(3)
_cell_angle_beta                 81.519(2)
_cell_angle_gamma                78.513(3)
_cell_formula_units_Z            1
_cell_length_a                   8.9832(2)
_cell_length_b                   10.0012(4)
_cell_length_c                   11.0442(4)
_cell_measurement_reflns_used    8401
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7450
_cell_measurement_theta_min      3.7950
_cell_volume                     940.89(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  85.00   1.00    8.41    --   16.17  37.00   0.00   88
  2  ω    -53.00  35.00   1.00    8.41    --   16.17 -37.00 120.00   88
  3  ω    -53.00  85.00   1.00    8.41    --   16.17   0.00 -30.00  138
  4  ω    -67.00 -14.00   1.00    8.41    --  -16.64 120.00 179.00   53
  5  ω    -87.00 -36.00   1.00    8.41    --  -16.64 153.00 -22.00   51
  6  ω    -25.00  22.00   1.00    8.41    --  -16.64 -99.00  90.00   47
  7  ω    -51.00  -4.00   1.00    8.41    --   16.17 -57.00 -60.00   47
  8  ω    -13.00  88.00   1.00    8.41    --   16.17  19.00 120.00  101
  9  ω    -15.00  43.00   1.00    8.41    --   16.01 -77.00 -30.00   58
 10  ω      5.00  76.00   1.00    8.41    --   16.01  57.00-180.00   71
 11  ω    -19.00  15.00   1.00    8.41    --  -16.48 -99.00-150.00   34
 12  ω    -78.00 -53.00   1.00    8.41    --  -16.48 138.00  43.48   25
 13  ω     -1.00  83.00   1.00    8.41    --   16.01  57.00  30.00   84
 14  ω     35.00  88.00   1.00    8.41    --   16.01 178.00 -30.00   53
 15  ω    -68.00 -15.00   1.00    8.41    --  -16.48 121.00 179.00   53
 16  ω    -25.00  22.00   1.00    8.41    --  -16.48 -99.00 -30.00   47
 17  ω    -76.00 -24.00   1.00    8.41    --  -16.48 135.00 101.79   52
 18  ω    -75.00 -24.00   1.00    8.41    --  -16.48 134.00 -85.80   51
 19  ω    -25.00  22.00   1.00    8.41    --  -16.48 -99.00   0.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0107296000
_diffrn_orient_matrix_UB_12      0.0597533000
_diffrn_orient_matrix_UB_13      -0.0490212000
_diffrn_orient_matrix_UB_21      -0.0116924000
_diffrn_orient_matrix_UB_22      0.0435818000
_diffrn_orient_matrix_UB_23      0.0441404000
_diffrn_orient_matrix_UB_31      0.0794646000
_diffrn_orient_matrix_UB_32      0.0015332000
_diffrn_orient_matrix_UB_33      -0.0073394000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22321
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.040
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.746
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_description       block
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0221
_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/[σ²(Fo²)+(0.0173P)²+0.7653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3320
_reflns_number_total             3850
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9tc04033a2.cif
_cod_data_source_block           20190401_mjl_sal_cd
_cod_database_code               7237965
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Cd'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C13(H13), C19(H19), C17(H17), C7(H7), C2(H2), C14(H14),
 C4(H4), C18(H18), C5(H5), C3(H3), C10(H10), C12(H12), C11(H11)
;
_olex2_date_sample_data_collection 2019-04-01
_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 1.188
_oxdiff_exptl_absorpt_empirical_full_min 0.885
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.500000 0.000000 0.500000 0.02815(7) Uani 1 2 d S T P
Cd2 Cd 0.55602(2) 0.31862(2) 0.56383(2) 0.02779(6) Uani 1 1 d . . .
O2 O 0.54678(19) 0.21165(17) 0.40423(16) 0.0293(4) Uani 1 1 d . . .
O5 O 0.34821(18) 0.48644(17) 0.54136(16) 0.0299(4) Uani 1 1 d . . .
O3 O 0.53510(19) 0.09263(18) 0.66486(16) 0.0301(4) Uani 1 1 d . . .
O1 O 0.7606(2) -0.0517(2) 0.4482(2) 0.0434(5) Uani 1 1 d . . .
O6 O 0.1882(2) 0.7676(2) 0.44174(19) 0.0405(5) Uani 1 1 d . . .
O4 O 0.5520(2) 0.3268(2) 0.77069(19) 0.0457(5) Uani 1 1 d . . .
C15 C 0.2116(3) 0.4733(3) 0.6022(2) 0.0277(5) Uani 1 1 d . . .
C16 C 0.0848(3) 0.5838(3) 0.5925(2) 0.0305(6) Uani 1 1 d . . .
C1 C 0.6051(3) 0.0214(3) 0.7624(2) 0.0287(6) Uani 1 1 d . . .
C8 C 0.6454(3) 0.2379(3) 0.3029(2) 0.0322(6) Uani 1 1 d . . .
C9 C 0.7836(3) 0.1471(3) 0.2796(3) 0.0384(7) Uani 1 1 d . . .
C20 C 0.1864(3) 0.3451(3) 0.6795(3) 0.0357(6) Uani 1 1 d . . .
H20 H 0.266728 0.269985 0.687498 0.043 Uiso 1 1 calc R . .
C21 C 0.0847(3) 0.7198(3) 0.5137(3) 0.0387(7) Uani 1 1 d . . .
H21 H -0.007791 0.780973 0.517693 0.046 Uiso 1 1 calc R . .
C13 C 0.6145(4) 0.3638(3) 0.2167(3) 0.0461(7) Uani 1 1 d . . .
H13 H 0.523099 0.424331 0.228336 0.055 Uiso 1 1 calc R . .
C6 C 0.6331(3) 0.0840(3) 0.8584(2) 0.0346(6) Uani 1 1 d . . .
C19 C 0.0457(3) 0.3282(3) 0.7435(3) 0.0437(7) Uani 1 1 d . . .
H19 H 0.032999 0.241852 0.793522 0.052 Uiso 1 1 calc R . .
C17 C -0.0567(3) 0.5616(3) 0.6604(3) 0.0417(7) Uani 1 1 d . . .
H17 H -0.138976 0.634959 0.653754 0.050 Uiso 1 1 calc R . .
C7 C 0.5973(3) 0.2308(3) 0.8554(3) 0.0445(7) Uani 1 1 d . . .
H7 H 0.610279 0.257142 0.928158 0.053 Uiso 1 1 calc R . .
C2 C 0.6532(3) -0.1236(3) 0.7785(3) 0.0388(7) Uani 1 1 d . . .
H2 H 0.642969 -0.167777 0.715508 0.047 Uiso 1 1 calc R . .
C14 C 0.8326(3) 0.0137(3) 0.3595(3) 0.0455(7) Uani 1 1 d . . .
H14 H 0.932896 -0.028083 0.340763 0.055 Uiso 1 1 calc R . .
C4 C 0.7354(3) -0.1414(4) 0.9801(3) 0.0520(9) Uani 1 1 d . . .
H4 H 0.775143 -0.195820 1.052165 0.062 Uiso 1 1 calc R . .
C18 C -0.0777(3) 0.4370(3) 0.7353(3) 0.0461(8) Uani 1 1 d . . .
H18 H -0.172033 0.424956 0.779716 0.055 Uiso 1 1 calc R . .
C5 C 0.6960(3) -0.0006(4) 0.9661(3) 0.0469(8) Uani 1 1 d . . .
H5 H 0.710873 0.041128 1.029386 0.056 Uiso 1 1 calc R . .
C3 C 0.7147(3) -0.2018(3) 0.8841(3) 0.0478(8) Uani 1 1 d . . .
H3 H 0.743342 -0.297736 0.891512 0.057 Uiso 1 1 calc R . .
C10 C 0.8868(4) 0.1886(4) 0.1751(3) 0.0566(9) Uani 1 1 d . . .
H10 H 0.978948 0.129686 0.161459 0.068 Uiso 1 1 calc R . .
C12 C 0.7184(5) 0.3991(4) 0.1144(3) 0.0647(10) Uani 1 1 d . . .
H12 H 0.695535 0.483343 0.058213 0.078 Uiso 1 1 calc R . .
C11 C 0.8554(5) 0.3121(5) 0.0937(3) 0.0684(11) Uani 1 1 d . . .
H11 H 0.925047 0.337785 0.025180 0.082 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Cd1 O2 180.0 2_656 .
O2 Cd1 O3 102.37(6) . 2_656
O2 Cd1 O3 77.63(6) 2_656 2_656
O2 Cd1 O3 77.63(6) . .
O2 Cd1 O3 102.37(6) 2_656 .
O2 Cd1 O1 99.90(6) 2_656 .
O2 Cd1 O1 80.11(7) . .
O2 Cd1 O1 80.10(7) 2_656 2_656
O2 Cd1 O1 99.90(6) . 2_656
O3 Cd1 O3 180.0 . 2_656
O1 Cd1 O3 91.27(7) . .
O1 Cd1 O3 91.27(7) 2_656 2_656
O1 Cd1 O3 88.73(7) . 2_656
O1 Cd1 O3 88.73(7) 2_656 .
O1 Cd1 O1 180.00(3) . 2_656
O2 Cd2 O5 101.50(6) . 2_666
O2 Cd2 O3 76.60(6) . .
O2 Cd2 O6 88.53(7) . 2_666
O2 Cd2 O4 154.11(7) . .
O5 Cd2 O2 100.83(6) . .
O5 Cd2 O5 75.97(6) . 2_666
O5 Cd2 O3 162.94(6) 2_666 .
O5 Cd2 O3 121.08(6) . .
O5 Cd2 O6 155.44(6) . 2_666
O5 Cd2 O4 103.50(7) 2_666 .
O5 Cd2 O4 91.71(7) . .
O6 Cd2 O5 79.94(6) 2_666 2_666
O6 Cd2 O3 83.06(6) 2_666 .
O6 Cd2 O4 89.25(7) 2_666 .
O4 Cd2 O3 77.52(7) . .
Cd1 O2 Cd2 104.27(7) . .
C8 O2 Cd1 124.73(16) . .
C8 O2 Cd2 116.98(15) . .
Cd2 O5 Cd2 104.03(6) . 2_666
C15 O5 Cd2 124.04(15) . .
C15 O5 Cd2 130.35(15) . 2_666
Cd1 O3 Cd2 100.87(6) . .
C1 O3 Cd1 124.51(16) . .
C1 O3 Cd2 125.56(15) . .
C14 O1 Cd1 124.82(18) . .
C21 O6 Cd2 127.43(17) . 2_666
C7 O4 Cd2 127.1(2) . .
O5 C15 C16 122.9(2) . .
O5 C15 C20 120.3(2) . .
C20 C15 C16 116.8(2) . .
C15 C16 C21 125.4(2) . .
C17 C16 C15 119.5(2) . .
C17 C16 C21 115.0(2) . .
O3 C1 C6 122.9(2) . .
O3 C1 C2 120.9(2) . .
C2 C1 C6 116.2(2) . .
O2 C8 C9 123.4(2) . .
O2 C8 C13 118.8(2) . .
C13 C8 C9 117.7(3) . .
C8 C9 C14 124.6(2) . .
C10 C9 C8 119.4(3) . .
C10 C9 C14 115.9(3) . .
C15 C20 H20 119.2 . .
C19 C20 C15 121.5(3) . .
C19 C20 H20 119.2 . .
O6 C21 C16 129.8(2) . .
O6 C21 H21 115.1 . .
C16 C21 H21 115.1 . .
C8 C13 H13 119.6 . .
C12 C13 C8 120.7(3) . .
C12 C13 H13 119.6 . .
C1 C6 C7 124.0(2) . .
C5 C6 C1 119.8(3) . .
C5 C6 C7 116.2(3) . .
C20 C19 H19 119.2 . .
C20 C19 C18 121.5(3) . .
C18 C19 H19 119.2 . .
C16 C17 H17 118.8 . .
C18 C17 C16 122.5(3) . .
C18 C17 H17 118.8 . .
O4 C7 C6 129.3(3) . .
O4 C7 H7 115.4 . .
C6 C7 H7 115.4 . .
C1 C2 H2 119.0 . .
C3 C2 C1 122.1(3) . .
C3 C2 H2 119.0 . .
O1 C14 C9 129.1(3) . .
O1 C14 H14 115.5 . .
C9 C14 H14 115.5 . .
C5 C4 H4 120.8 . .
C5 C4 C3 118.3(3) . .
C3 C4 H4 120.8 . .
C19 C18 H18 120.9 . .
C17 C18 C19 118.1(3) . .
C17 C18 H18 120.9 . .
C6 C5 H5 119.0 . .
C4 C5 C6 122.0(3) . .
C4 C5 H5 119.0 . .
C2 C3 C4 121.6(3) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C9 C10 H10 119.1 . .
C11 C10 C9 121.8(3) . .
C11 C10 H10 119.1 . .
C13 C12 H12 119.3 . .
C11 C12 C13 121.4(3) . .
C11 C12 H12 119.3 . .
C10 C11 C12 118.9(3) . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.2291(16) 2_656
Cd1 O2 2.2291(16) .
Cd1 O3 2.3097(18) .
Cd1 O3 2.3097(18) 2_656
Cd1 O1 2.3097(18) .
Cd1 O1 2.3097(18) 2_656
Cd2 O2 2.2814(18) .
Cd2 O5 2.2851(16) 2_666
Cd2 O5 2.2496(16) .
Cd2 O3 2.3098(17) .
Cd2 O6 2.2847(18) 2_666
Cd2 O4 2.300(2) .
O2 C8 1.331(3) .
O5 C15 1.325(3) .
O3 C1 1.316(3) .
O1 C14 1.222(3) .
O6 C21 1.229(3) .
O4 C7 1.228(3) .
C15 C16 1.419(3) .
C15 C20 1.407(4) .
C16 C21 1.436(4) .
C16 C17 1.408(4) .
C1 C6 1.423(4) .
C1 C2 1.406(4) .
C8 C9 1.413(4) .
C8 C13 1.399(4) .
C9 C14 1.446(4) .
C9 C10 1.407(4) .
C20 H20 0.9300 .
C20 C19 1.376(4) .
C21 H21 0.9300 .
C13 H13 0.9300 .
C13 C12 1.382(4) .
C6 C7 1.433(4) .
C6 C5 1.413(4) .
C19 H19 0.9300 .
C19 C18 1.387(4) .
C17 H17 0.9300 .
C17 C18 1.358(4) .
C7 H7 0.9300 .
C2 H2 0.9300 .
C2 C3 1.369(4) .
C14 H14 0.9300 .
C4 H4 0.9300 .
C4 C5 1.360(5) .
C4 C3 1.385(5) .
C18 H18 0.9300 .
C5 H5 0.9300 .
C3 H3 0.9300 .
C10 H10 0.9300 .
C10 C11 1.356(5) .
C12 H12 0.9300 .
C12 C11 1.381(5) .
C11 H11 0.9300 .
