#------------------------------------------------------------------------------
#$Date: 2021-02-19 07:23:55 +0200 (Fri, 19 Feb 2021) $
#$Revision: 262084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/22/7242294.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_7242294
loop_
_publ_author_name
'Vassilyeva, Olga Yu.'
'Buvaylo, Elena A.'
'Lobko, Yevheniia V.'
'Linnik, Rostyslav P.'
'Kokozay, Vladimir N.'
'Skelton, Brian W.'
_publ_section_title
;
 Organic--inorganic hybrid tetrachlorocadmates as promising fluorescent
 agents for cross-linked polyurethanes: synthesis, crystal structures and
 extended performance analysis
;
_journal_issue                   13
_journal_name_full               'RSC Advances'
_journal_page_first              7713
_journal_page_last               7722
_journal_paper_doi               10.1039/D0RA10787E
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         '2(C8 H9 N2), Cd Cl4'
_chemical_formula_sum            'C16 H18 Cd Cl4 N4'
_chemical_formula_weight         520.54
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc23rms9
_audit_creation_date             2015-03-24T08:23:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-10-14 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                99.055(3)
_cell_angle_beta                 110.834(4)
_cell_angle_gamma                90.861(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4184(3)
_cell_length_b                   10.7646(4)
_cell_length_c                   10.7332(4)
_cell_measurement_reflns_used    13232
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.963
_cell_measurement_theta_min      2.464
_cell_volume                     1001.39(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0764653
_diffrn_orient_matrix_UB_12      0.022543
_diffrn_orient_matrix_UB_13      -0.0167352
_diffrn_orient_matrix_UB_21      0.0183692
_diffrn_orient_matrix_UB_22      -0.0373523
_diffrn_orient_matrix_UB_23      0.0423687
_diffrn_orient_matrix_UB_31      -0.0187161
_diffrn_orient_matrix_UB_32      -0.0570438
_diffrn_orient_matrix_UB_33      -0.0490341
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38485
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        37
_diffrn_reflns_theta_max         38.882
_diffrn_reflns_theta_min         1.921
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies
     
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.603
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         11183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0327P)²+0.4311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                8856
_reflns_number_total             11183
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra10787e2.cif
_cod_data_source_block           lv737
_cod_database_code               7242294
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.76622(19) 0.54201(16) 0.26553(17) 0.0174(3) Uani 1 d . .
H11 H 0.8396 0.5013 0.329 0.021 Uiso 1 calc . .
N12 N 0.79224(16) 0.60956(13) 0.17983(14) 0.0157(2) Uani 1 d . .
C12 C 0.9399(2) 0.63013(17) 0.16750(19) 0.0203(3) Uani 1 d . .
H12A H 1.005 0.6918 0.245 0.03 Uiso 1 calc . .
H12B H 0.9254 0.6621 0.0836 0.03 Uiso 1 calc . .
H12C H 0.9883 0.5503 0.1656 0.03 Uiso 1 calc . .
C13 C 0.66083(19) 0.65371(16) 0.10316(17) 0.0172(3) Uani 1 d . .
H13 H 0.6498 0.7036 0.0352 0.021 Uiso 1 calc . .
N13A N 0.54821(18) 0.61309(15) 0.14215(16) 0.0210(3) Uani 1 d . .
C14 C 0.38986(19) 0.62848(17) 0.09942(19) 0.0205(3) Uani 1 d . .
H14 H 0.3422 0.6736 0.0281 0.025 Uiso 1 calc . .
C15 C 0.3085(2) 0.57760(19) 0.1623(2) 0.0269(4) Uani 1 d . .
H15 H 0.2023 0.5878 0.1354 0.032 Uiso 1 calc . .
C16 C 0.3791(3) 0.5086(2) 0.2688(2) 0.0298(4) Uani 1 d . .
H16 H 0.3194 0.4749 0.3125 0.036 Uiso 1 calc . .
C17 C 0.5294(3) 0.49034(18) 0.3085(2) 0.0262(4) Uani 1 d . .
H17 H 0.5753 0.443 0.3782 0.031 Uiso 1 calc . .
C17A C 0.61561(17) 0.54288(14) 0.24444(16) 0.0134(2) Uani 1 d . .
C21 C 0.2955(2) 0.89798(16) 0.32202(18) 0.0199(3) Uani 1 d . .
H21 H 0.1995 0.8991 0.3326 0.024 Uiso 1 calc . .
N22 N 0.32934(18) 0.93541(14) 0.21925(15) 0.0204(3) Uani 1 d . .
C22 C 0.2219(3) 0.98734(19) 0.1066(2) 0.0286(4) Uani 1 d . .
H22A H 0.2759 1.0148 0.0515 0.043 Uiso 1 calc . .
H22B H 0.1773 1.0596 0.1425 0.043 Uiso 1 calc . .
H22C H 0.1408 0.9223 0.0505 0.043 Uiso 1 calc . .
C23 C 0.4752(2) 0.92044(16) 0.23620(18) 0.0206(3) Uani 1 d . .
H23 H 0.5252 0.9396 0.178 0.025 Uiso 1 calc . .
N23A N 0.53822(18) 0.87322(14) 0.35096(15) 0.0183(3) Uani 1 d . .
C24 C 0.6874(2) 0.84046(17) 0.4133(2) 0.0231(3) Uani 1 d . .
H24 H 0.7624 0.8506 0.3748 0.028 Uiso 1 calc . .
C25 C 0.7214(2) 0.79418(18) 0.5291(2) 0.0265(4) Uani 1 d . .
H25 H 0.8213 0.7695 0.5715 0.032 Uiso 1 calc . .
C26 C 0.6109(2) 0.78148(18) 0.5893(2) 0.0262(4) Uani 1 d . .
H26 H 0.6391 0.7509 0.6725 0.031 Uiso 1 calc . .
C27 C 0.4665(2) 0.81214(17) 0.53039(19) 0.0221(3) Uani 1 d . .
H27 H 0.3931 0.8028 0.5709 0.027 Uiso 1 calc . .
C27A C 0.42687(19) 0.85861(15) 0.40676(17) 0.0160(3) Uani 1 d . .
Cd1 Cd 0.84545(2) 0.18481(2) 0.25021(2) 0.01721(3) Uani 1 d . .
Cl1 Cl 0.56762(5) 0.18422(4) 0.12962(4) 0.02239(8) Uani 1 d . .
Cl2 Cl 0.99271(5) 0.29617(4) 0.14545(5) 0.02253(8) Uani 1 d . .
Cl3 Cl 0.90081(6) -0.03728(4) 0.23755(5) 0.02619(9) Uani 1 d . .
Cl4 Cl 0.89527(5) 0.30911(5) 0.47667(4) 0.02564(9) Uani 1 d . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 1 0.0544
-1 1 -1 0.0742
-1 0 0 0.0399
1 0 0 0.0254
0 0 -1 0.1259
0 0 1 0.1148
0 -1 -2 0.1406
-1 3 0 0.1131
0 1 -1 0.0805
0 -1 1 0.0801
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
_geom_angle_publ_flag
N12 C11 C17A 107.09(15) . . ?
N12 C11 H11 126.5 . . ?
C17A C11 H11 126.5 . . ?
C11 N12 C13 110.55(14) . . ?
C11 N12 C12 124.92(15) . . ?
C13 N12 C12 124.51(15) . . ?
N12 C12 H12A 109.5 . . ?
N12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N12 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N12 C13 N13A 107.16(15) . . ?
N12 C13 H13 126.4 . . ?
N13A C13 H13 126.4 . . ?
C13 N13A C17A 106.90(14) . . ?
C13 N13A C14 133.11(16) . . ?
C17A N13A C14 119.99(15) . . ?
C15 C14 N13A 118.43(18) . . ?
C15 C14 H14 120.8 . . ?
N13A C14 H14 120.8 . . ?
C14 C15 C16 121.10(18) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 121.23(18) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C17A 118.36(19) . . ?
C16 C17 H17 120.8 . . ?
C17A C17 H17 120.8 . . ?
C11 C17A C17 130.81(17) . . ?
C11 C17A N13A 108.30(14) . . ?
C17 C17A N13A 120.86(15) . . ?
N22 C21 C27A 106.56(15) . . ?
N22 C21 H21 126.7 . . ?
C27A C21 H21 126.7 . . ?
C23 N22 C21 110.65(15) . . ?
C23 N22 C22 124.25(17) . . ?
C21 N22 C22 125.08(17) . . ?
N22 C22 H22A 109.5 . . ?
N22 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N22 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N22 C23 N23A 107.45(16) . . ?
N22 C23 H23 126.3 . . ?
N23A C23 H23 126.3 . . ?
C23 N23A C27A 108.56(15) . . ?
C23 N23A C24 130.11(16) . . ?
C27A N23A C24 121.33(16) . . ?
C25 C24 N23A 118.28(17) . . ?
C25 C24 H24 120.9 . . ?
N23A C24 H24 120.9 . . ?
C24 C25 C26 121.28(18) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 121.22(18) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C27A 118.58(17) . . ?
C26 C27 H27 120.7 . . ?
C27A C27 H27 120.7 . . ?
C21 C27A N23A 106.77(15) . . ?
C21 C27A C27 133.93(16) . . ?
N23A C27A C27 119.29(16) . . ?
Cl3 Cd1 Cl4 117.283(18) . . ?
Cl3 Cd1 Cl2 110.021(16) . . ?
Cl4 Cd1 Cl2 106.686(17) . . ?
Cl3 Cd1 Cl1 105.736(17) . . ?
Cl4 Cd1 Cl1 105.012(17) . . ?
Cl2 Cd1 Cl1 112.106(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 N12 1.342(2) . ?
C11 C17A 1.355(2) . ?
C11 H11 0.95 . ?
N12 C13 1.361(2) . ?
N12 C12 1.460(2) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 N13A 1.360(2) . ?
C13 H13 0.95 . ?
N13A C17A 1.400(2) . ?
N13A C14 1.417(2) . ?
C14 C15 1.347(3) . ?
C14 H14 0.95 . ?
C15 C16 1.429(3) . ?
C15 H15 0.95 . ?
C16 C17 1.353(3) . ?
C16 H16 0.95 . ?
C17 C17A 1.399(2) . ?
C17 H17 0.95 . ?
C21 N22 1.367(2) . ?
C21 C27A 1.369(2) . ?
C21 H21 0.95 . ?
N22 C23 1.335(2) . ?
N22 C22 1.469(2) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 N23A 1.347(2) . ?
C23 H23 0.95 . ?
N23A C27A 1.398(2) . ?
N23A C24 1.402(2) . ?
C24 C25 1.347(3) . ?
C24 H24 0.95 . ?
C25 C26 1.422(3) . ?
C25 H25 0.95 . ?
C26 C27 1.351(3) . ?
C26 H26 0.95 . ?
C27 C27A 1.419(2) . ?
C27 H27 0.95 . ?
Cd1 Cl3 2.4477(5) . ?
Cd1 Cl4 2.4626(5) . ?
Cd1 Cl2 2.4716(5) . ?
Cd1 Cl1 2.4719(5) . ?
