#------------------------------------------------------------------------------
#$Date: 2017-06-08 04:09:56 +0300 (Thu, 08 Jun 2017) $
#$Revision: 197632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/02/7120236.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_7120236
loop_
_publ_author_name
'Zhao, Si-Si'
'Chen, Li'
'Wang, Lei'
'Xie, Zhigang'
_publ_section_title
;
 Two tetraphenylethene-containing coordination polymers for reversible
 mechanochromism
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02139A
_journal_year                    2017
_chemical_formula_moiety         'C46 H60 Cd Cl2 N4 O14'
_chemical_formula_sum            'C46 H60 Cd Cl2 N4 O14'
_chemical_formula_weight         1076.28
_chemical_name_common            tppe-Cd
_chemical_name_systematic        1
_chemical_properties_physical    ', Pressure-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_Hall           'I 2 2'
_space_group_name_H-M_alt        'I 2 2 2'
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-02 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0617(12)
_cell_length_b                   14.2056(11)
_cell_length_c                   17.7773(12)
_cell_measurement_reflns_used    3281
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1525
_cell_measurement_theta_min      3.1813
_cell_volume                     3046.0(4)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6941
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.217
_diffrn_reflns_theta_min         3.188
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68310
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1116
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method solvothermal
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
The unit cell contains 24 H2O molecules which have been treated as a diffuse
contribution to the overall scattering and removed by SQUEEZE/PLATON.
The amount of these disordered solvent was determined by TGA, elemental analysis and SQUEEZE results.
A. L. Spek, J. Appl. Crystallogr., 2003, 36, 7-13.
A. L. Spek, Acta Crystallogr., 2009, D65, 148-155.
;
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.22(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         3573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0364P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.882
_reflns_number_gt                3284
_reflns_number_total             3573
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc02139a2.cif
_cod_data_source_block           shelx
_cod_database_code               7120236
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.952
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
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 1.0000 1.0000 1.0000 0.03105(15) Uani 1 4 d S T P
C1 C 0.9196(6) 0.8290(4) 0.8841(3) 0.077(2) Uani 1 1 d . . .
H1 H 0.8606 0.8269 0.9177 0.093 Uiso 1 1 calc R U .
C2 C 0.9138(6) 0.7737(4) 0.8213(3) 0.088(2) Uani 1 1 d . . .
H2 H 0.8514 0.7368 0.8130 0.105 Uiso 1 1 calc R U .
C3 C 0.9986(10) 0.7722(2) 0.77088(17) 0.0437(7) Uani 1 1 d . . .
C4 C 1.0838(5) 0.8332(5) 0.7862(3) 0.0793(19) Uani 1 1 d . . .
H4 H 1.1416 0.8400 0.7520 0.095 Uiso 1 1 calc R U .
C5 C 1.0842(5) 0.8844(4) 0.8519(3) 0.079(2) Uani 1 1 d . . .
H5 H 1.1464 0.9207 0.8624 0.095 Uiso 1 1 calc R U .
C6 C 0.9974(9) 0.7137(2) 0.70173(16) 0.0388(7) Uani 1 1 d . . .
C7 C 0.9202(4) 0.6440(3) 0.6909(2) 0.0445(10) Uani 1 1 d . . .
H7 H 0.8675 0.6326 0.7279 0.053 Uiso 1 1 calc R U .
C8 C 0.9193(3) 0.5902(3) 0.6259(2) 0.0394(9) Uani 1 1 d . . .
H8 H 0.8648 0.5446 0.6193 0.047 Uiso 1 1 calc R U .
C9 C 0.9991(8) 0.60383(17) 0.57056(13) 0.0294(6) Uani 1 1 d . . .
C10 C 1.0752(4) 0.6745(3) 0.5803(2) 0.0458(10) Uani 1 1 d . . .
H10 H 1.1274 0.6861 0.5430 0.055 Uiso 1 1 calc R U .
C11 C 1.0752(4) 0.7287(3) 0.6450(2) 0.0521(11) Uani 1 1 d . . .
H11 H 1.1280 0.7759 0.6507 0.063 Uiso 1 1 calc R U .
C12 C 1.0000 0.5474(2) 0.5000 0.0281(8) Uani 1 2 d S T P
N1 N 1.0034(8) 0.88515(19) 0.90018(15) 0.0482(7) Uani 1 1 d . . .
Cl1 Cl 0.79071(9) 1.0000 1.0000 0.0456(3) Uani 1 2 d S T P
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'
N N 0.0061 0.0033 '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'
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_
_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
N1 Cd1 N1 178.0(4) . 3_577
N1 Cd1 N1 94.83(14) . 4_757
N1 Cd1 N1 85.21(14) 3_577 4_757
N1 Cd1 N1 85.21(14) . 2_775
N1 Cd1 N1 94.83(14) 3_577 2_775
N1 Cd1 N1 178.0(4) 4_757 2_775
N1 Cd1 Cl1 89.0(2) . 2_775
N1 Cd1 Cl1 89.0(2) 3_577 2_775
N1 Cd1 Cl1 91.0(2) 4_757 2_775
N1 Cd1 Cl1 91.0(2) 2_775 2_775
N1 Cd1 Cl1 91.0(2) . .
N1 Cd1 Cl1 91.0(2) 3_577 .
N1 Cd1 Cl1 89.0(2) 4_757 .
N1 Cd1 Cl1 89.0(2) 2_775 .
Cl1 Cd1 Cl1 180.0 2_775 .
N1 C1 C2 124.3(5) . .
N1 C1 H1 117.8 . .
C2 C1 H1 117.8 . .
C3 C2 C1 120.6(6) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C4 115.0(3) . .
C2 C3 C6 123.2(7) . .
C4 C3 C6 121.7(7) . .
C3 C4 C5 120.4(5) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
N1 C5 C4 124.2(5) . .
N1 C5 H5 117.9 . .
C4 C5 H5 117.9 . .
C7 C6 C11 117.7(3) . .
C7 C6 C3 121.8(6) . .
C11 C6 C3 120.5(6) . .
C6 C7 C8 121.4(4) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C7 C8 C9 120.5(4) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C10 C9 C8 118.4(3) . .
C10 C9 C12 119.7(5) . .
C8 C9 C12 121.8(5) . .
C9 C10 C11 120.9(4) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C10 C11 C6 121.0(4) . .
C10 C11 H11 119.5 . .
C6 C11 H11 119.5 . .
C12 C12 C9 122.58(14) 2_765 .
C12 C12 C9 122.59(14) 2_765 4_756
C9 C12 C9 114.8(3) . 4_756
C5 N1 C1 115.3(3) . .
C5 N1 Cd1 120.3(4) . .
C1 N1 Cd1 123.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.411(3) .
Cd1 N1 2.411(3) 3_577
Cd1 N1 2.411(3) 4_757
Cd1 N1 2.411(3) 2_775
Cd1 Cl1 2.5244(11) 2_775
Cd1 Cl1 2.5244(11) .
C1 N1 1.319(9) .
C1 C2 1.366(6) .
C1 H1 0.9300 .
C2 C3 1.360(10) .
C2 H2 0.9300 .
C3 C4 1.371(10) .
C3 C6 1.484(4) .
C4 C5 1.375(6) .
C4 H4 0.9300 .
C5 N1 1.299(8) .
C5 H5 0.9300 .
C6 C7 1.374(8) .
C6 C11 1.394(9) .
C7 C8 1.384(5) .
C7 H7 0.9300 .
C8 C9 1.391(8) .
C8 H8 0.9300 .
C9 C10 1.371(8) .
C9 C12 1.489(3) .
C10 C11 1.384(5) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C12 1.347(7) 2_765
C12 C9 1.489(3) 4_756
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 1.4(13) .
C1 C2 C3 C4 -3.6(12) .
C1 C2 C3 C6 179.9(6) .
C2 C3 C4 C5 5.5(11) .
C6 C3 C4 C5 -178.0(6) .
C3 C4 C5 N1 -5.6(12) .
C2 C3 C6 C7 -12.4(9) .
C4 C3 C6 C7 171.3(7) .
C2 C3 C6 C11 167.1(7) .
C4 C3 C6 C11 -9.2(9) .
C11 C6 C7 C8 0.0(9) .
C3 C6 C7 C8 179.5(5) .
C6 C7 C8 C9 1.8(7) .
C7 C8 C9 C10 -3.0(8) .
C7 C8 C9 C12 -179.8(4) .
C8 C9 C10 C11 2.4(8) .
C12 C9 C10 C11 179.2(4) .
C9 C10 C11 C6 -0.6(8) .
C7 C6 C11 C10 -0.6(9) .
C3 C6 C11 C10 179.8(5) .
C10 C9 C12 C12 129.5(3) 2_765
C8 C9 C12 C12 -53.8(7) 2_765
C10 C9 C12 C9 -50.5(3) 4_756
C8 C9 C12 C9 126.2(7) 4_756
C4 C5 N1 C1 3.0(12) .
C4 C5 N1 Cd1 -168.1(6) .
C2 C1 N1 C5 -0.9(12) .
C2 C1 N1 Cd1 169.9(6) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 0.000 0.500 754 120 '12 H2O'
2 -0.010 0.500 0.000 754 120 '12 H2O'
