#------------------------------------------------------------------------------
#$Date: 2019-11-24 04:17:59 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236667 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/69/7236957.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_7236957
loop_
_publ_author_name
'Sui, Qi'
'Yuan, Ye'
'Yang, Ning-Ning'
'Li, Xin'
'Gong, Teng'
'Gao, En-Qing'
'Wang, Lin'
_publ_section_title
;
 Coordination-modulated piezochromism in metal--viologen materials
;
_journal_issue                   47
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12400
_journal_paper_doi               10.1039/C7TC04208F
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C24 H20 Cd N4 O11'
_chemical_formula_weight         652.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-01-11 deposited with the CCDC.
2017-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6931(4)
_cell_length_b                   10.3418(3)
_cell_length_c                   15.1640(4)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      2.91
_cell_volume                     2461.04(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26716
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         4.275
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.754
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.890
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4473
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0362
_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)+(0.0562P)²+6.3355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1057
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4353
_reflns_number_total             4473
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7tc04208f2.cif
_cod_data_source_block           TA_C
_cod_database_code               7236957
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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 -0.02746(3) 1.26964(4) 0.35884(6) 0.02738(17) Uani 1 1 d . . .
O1 O -0.0329(4) 1.0830(6) 0.2671(5) 0.0365(18) Uani 1 1 d . . .
O2 O 0.0891(4) 1.1233(5) 0.3351(4) 0.0351(14) Uani 1 1 d . . .
O3 O 0.5538(5) -0.5397(7) -0.0507(5) 0.0467(19) Uani 1 1 d . . .
O4 O 0.4233(4) -0.6061(5) -0.0677(4) 0.0356(14) Uani 1 1 d . . .
O5 O -0.0064(5) 1.4257(6) 0.2438(5) 0.0382(15) Uani 1 1 d . . .
O6 O -0.1359(4) 1.3693(7) 0.2634(5) 0.0453(16) Uani 1 1 d . . .
O7 O -0.1090(5) 1.5302(8) 0.1768(5) 0.0552(19) Uani 1 1 d . . .
O8 O -0.1567(5) 1.1816(11) 0.4198(7) 0.075(3) Uani 1 1 d . . .
O9 O -0.0427(6) 1.1128(11) 0.4805(6) 0.056(2) Uani 1 1 d . . .
O10 O -0.1623(7) 1.0265(10) 0.5158(9) 0.095(4) Uani 1 1 d . . .
O11 O 0.6158(11) -0.2292(19) -0.1459(19) 0.044(4) Uani 0.3333 1 d . . P
O12 O 0.6664(11) -0.332(2) -0.1049(10) 0.035(4) Uani 0.3333 1 d . . P
O13 O 0.6773(14) -0.2136(18) -0.0923(13) 0.042(5) Uani 0.3333 1 d . . P
C1 C 0.0410(5) 1.0533(8) 0.2908(6) 0.0288(17) Uani 1 1 d . . .
C2 C 0.0725(5) 0.9184(7) 0.2652(6) 0.0273(16) Uani 1 1 d . . .
C3 C 0.0329(6) 0.8482(10) 0.1988(7) 0.033(2) Uani 1 1 d . . .
H3A H -0.0140 0.8847 0.1681 0.040 Uiso 1 1 calc R U .
C4 C 0.0612(6) 0.7252(8) 0.1767(7) 0.0334(19) Uani 1 1 d . . .
H4A H 0.0335 0.6765 0.1320 0.040 Uiso 1 1 calc R U .
C5 C 0.1305(5) 0.6754(8) 0.2211(6) 0.0278(18) Uani 1 1 d . . .
C6 C 0.1702(5) 0.7425(7) 0.2883(6) 0.0278(17) Uani 1 1 d . . .
H6A H 0.2168 0.7052 0.3189 0.033 Uiso 1 1 calc R U .
C7 C 0.1413(5) 0.8645(7) 0.3104(5) 0.0270(17) Uani 1 1 d . . .
H7A H 0.1684 0.9116 0.3563 0.032 Uiso 1 1 calc R U .
C8 C 0.1729(6) 0.5161(8) 0.1138(6) 0.0301(17) Uani 1 1 d . . .
H8A H 0.1575 0.5757 0.0688 0.036 Uiso 1 1 calc R U .
C9 C 0.2073(5) 0.3976(7) 0.0914(6) 0.0303(17) Uani 1 1 d . . .
H9A H 0.2159 0.3762 0.0311 0.036 Uiso 1 1 calc R U .
C10 C 0.2295(5) 0.3098(8) 0.1567(5) 0.0276(17) Uani 1 1 d . . .
C11 C 0.2112(6) 0.3408(8) 0.2441(6) 0.0339(19) Uani 1 1 d . . .
H11A H 0.2211 0.2797 0.2897 0.041 Uiso 1 1 calc R U .
C12 C 0.1785(5) 0.4618(8) 0.2636(6) 0.0323(18) Uani 1 1 d . . .
H12A H 0.1679 0.4849 0.3233 0.039 Uiso 1 1 calc R U .
C13 C 0.2710(5) 0.1867(8) 0.1332(5) 0.0267(16) Uani 1 1 d . . .
C14 C 0.2633(6) 0.0770(8) 0.1857(6) 0.0339(19) Uani 1 1 d . . .
H14A H 0.2311 0.0808 0.2386 0.041 Uiso 1 1 calc R U .
C15 C 0.3019(6) -0.0371(8) 0.1615(6) 0.0345(19) Uani 1 1 d . . .
H15A H 0.2960 -0.1119 0.1973 0.041 Uiso 1 1 calc R U .
C16 C 0.3591(5) 0.0634(8) 0.0360(5) 0.0297(17) Uani 1 1 d . . .
H16A H 0.3927 0.0569 -0.0160 0.036 Uiso 1 1 calc R U .
C17 C 0.3231(5) 0.1779(8) 0.0579(6) 0.0287(17) Uani 1 1 d . . .
H17A H 0.3329 0.2522 0.0225 0.034 Uiso 1 1 calc R U .
C18 C 0.3823(5) -0.1654(7) 0.0589(5) 0.0276(16) Uani 1 1 d . . .
C19 C 0.4678(6) -0.1880(11) 0.0550(8) 0.041(3) Uani 1 1 d . . .
H19A H 0.5069 -0.1233 0.0735 0.049 Uiso 1 1 calc R U .
C20 C 0.4967(7) -0.3029(10) 0.0246(7) 0.043(2) Uani 1 1 d . . .
H20A H 0.5564 -0.3178 0.0228 0.052 Uiso 1 1 calc R U .
C21 C 0.4424(6) -0.3989(9) -0.0038(6) 0.0319(18) Uani 1 1 d . . .
C22 C 0.3567(6) -0.3781(8) 0.0025(6) 0.033(2) Uani 1 1 d . . .
H22A H 0.3181 -0.4439 -0.0153 0.040 Uiso 1 1 calc R U .
C23 C 0.3250(6) -0.2599(7) 0.0353(7) 0.035(2) Uani 1 1 d . . .
H23A H 0.2654 -0.2458 0.0408 0.042 Uiso 1 1 calc R U .
C24 C 0.4752(6) -0.5219(8) -0.0426(6) 0.031(2) Uani 1 1 d . . .
N1 N 0.1614(4) 0.5474(7) 0.1985(5) 0.0267(14) Uani 1 1 d . . .
N2 N 0.3477(4) -0.0422(6) 0.0876(5) 0.0269(14) Uani 1 1 d . . .
N3 N -0.0852(5) 1.4420(7) 0.2279(5) 0.0346(17) Uani 1 1 d . . .
N4 N -0.1205(5) 1.1085(7) 0.4718(5) 0.0356(17) Uani 1 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
O4 Cd1 O1 137.9(2) 4_575 .
O4 Cd1 O5 83.2(2) 4_575 .
O1 Cd1 O5 97.2(3) . .
O4 Cd1 O2 83.5(2) 4_575 .
O1 Cd1 O2 55.2(2) . .
O5 Cd1 O2 102.1(2) . .
O4 Cd1 O8 127.5(3) 4_575 .
O1 Cd1 O8 83.5(3) . .
O5 Cd1 O8 130.5(3) . .
O2 Cd1 O8 117.4(3) . .
O4 Cd1 O3 53.9(2) 4_575 4_575
O1 Cd1 O3 168.1(2) . 4_575
O5 Cd1 O3 83.6(3) . 4_575
O2 Cd1 O3 136.3(2) . 4_575
O8 Cd1 O3 87.0(3) . 4_575
O4 Cd1 O6 121.9(2) 4_575 .
O1 Cd1 O6 88.3(2) . .
O5 Cd1 O6 52.1(2) . .
O2 Cd1 O6 134.6(2) . .
O8 Cd1 O6 78.6(3) . .
O3 Cd1 O6 82.8(3) 4_575 .
O4 Cd1 O9 94.2(3) 4_575 .
O1 Cd1 O9 84.3(3) . .
O5 Cd1 O9 177.2(3) . .
O2 Cd1 O9 76.8(3) . .
O8 Cd1 O9 51.9(3) . .
O3 Cd1 O9 95.4(3) 4_575 .
O6 Cd1 O9 130.4(3) . .
O4 Cd1 C1 111.0(2) 4_575 .
O1 Cd1 C1 27.8(2) . .
O5 Cd1 C1 103.0(2) . .
O2 Cd1 C1 27.6(2) . .
O8 Cd1 C1 99.7(3) . .
O3 Cd1 C1 163.2(3) 4_575 .
O6 Cd1 C1 113.5(3) . .
O9 Cd1 C1 77.2(3) . .
O4 Cd1 C24 27.0(3) 4_575 4_575
O1 Cd1 C24 164.7(3) . 4_575
O5 Cd1 C24 80.0(3) . 4_575
O2 Cd1 C24 110.4(2) . 4_575
O8 Cd1 C24 109.8(3) . 4_575
O3 Cd1 C24 27.1(3) 4_575 4_575
O6 Cd1 C24 101.4(3) . 4_575
O9 Cd1 C24 97.9(3) . 4_575
C1 Cd1 C24 138.0(3) . 4_575
C1 O1 Cd1 89.9(5) . .
C1 O2 Cd1 89.2(5) . .
C24 O3 Cd1 90.4(6) . 4_534
C24 O4 Cd1 94.1(5) . 4_534
N3 O5 Cd1 95.3(6) . .
N3 O6 Cd1 93.8(5) . .
N4 O8 Cd1 95.1(6) . .
N4 O9 Cd1 92.3(6) . .
O13 O11 O12 53.8(14) . .
O13 O12 O11 55.2(15) . .
O12 O13 O11 71.0(16) . .
O2 C1 O1 125.1(8) . .
O2 C1 C2 118.2(7) . .
O1 C1 C2 116.7(8) . .
O2 C1 Cd1 63.3(4) . .
O1 C1 Cd1 62.4(5) . .
C2 C1 Cd1 170.2(6) . .
C3 C2 C7 119.5(7) . .
C3 C2 C1 121.1(8) . .
C7 C2 C1 119.3(7) . .
C2 C3 C4 120.8(8) . .
C5 C4 C3 118.4(8) . .
C4 C5 C6 121.9(8) . .
C4 C5 N1 119.2(8) . .
C6 C5 N1 118.9(7) . .
C5 C6 C7 119.4(8) . .
C6 C7 C2 119.9(8) . .
N1 C8 C9 120.3(8) . .
C8 C9 C10 120.2(8) . .
C9 C10 C11 118.5(7) . .
C9 C10 C13 120.2(7) . .
C11 C10 C13 121.3(7) . .
C12 C11 C10 119.2(8) . .
N1 C12 C11 120.6(8) . .
C14 C13 C17 117.6(7) . .
C14 C13 C10 121.8(7) . .
C17 C13 C10 120.6(7) . .
C15 C14 C13 120.5(8) . .
N2 C15 C14 119.7(8) . .
N2 C16 C17 120.5(7) . .
C16 C17 C13 119.9(8) . .
C19 C18 C23 120.7(8) . .
C19 C18 N2 122.2(8) . .
C23 C18 N2 117.1(7) . .
C20 C19 C18 119.7(10) . .
C19 C20 C21 122.2(10) . .
C22 C21 C20 118.3(9) . .
C22 C21 C24 120.1(8) . .
C20 C21 C24 121.6(8) . .
C21 C22 C23 120.6(9) . .
C18 C23 C22 118.5(8) . .
O3 C24 O4 120.6(8) . .
O3 C24 C21 120.2(8) . .
O4 C24 C21 119.1(8) . .
O3 C24 Cd1 62.5(5) . 4_534
O4 C24 Cd1 58.9(4) . 4_534
C21 C24 Cd1 170.2(6) . 4_534
C8 N1 C12 121.1(7) . .
C8 N1 C5 119.6(7) . .
C12 N1 C5 119.3(7) . .
C15 N2 C16 121.7(7) . .
C15 N2 C18 119.3(7) . .
C16 N2 C18 118.9(7) . .
O6 N3 O7 121.8(8) . .
O6 N3 O5 118.0(8) . .
O7 N3 O5 120.2(8) . .
O8 N4 O9 120.3(9) . .
O8 N4 O10 120.7(10) . .
O9 N4 O10 118.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.359(6) 4_575
Cd1 O1 2.381(7) .
Cd1 O5 2.399(7) .
Cd1 O2 2.400(6) .
Cd1 O8 2.408(9) .
Cd1 O3 2.437(7) 4_575
Cd1 O6 2.460(7) .
Cd1 O9 2.468(9) .
Cd1 C1 2.688(8) .
Cd1 C24 2.748(8) 4_575
O1 C1 1.252(10) .
O2 C1 1.244(10) .
O3 C24 1.253(12) .
O3 Cd1 2.437(7) 4_534
O4 C24 1.252(11) .
O4 Cd1 2.359(6) 4_534
O5 N3 1.272(10) .
O6 N3 1.219(11) .
O7 N3 1.253(11) .
O8 N4 1.231(12) .
O9 N4 1.228(11) .
O10 N4 1.263(11) .
O11 O13 1.27(3) .
O11 O12 1.46(3) .
O12 O13 1.25(3) .
C1 C2 1.530(10) .
C2 C3 1.388(13) .
C2 C7 1.396(12) .
C3 C4 1.389(13) .
C4 C5 1.378(13) .
C5 C6 1.380(13) .
C5 N1 1.452(10) .
C6 C7 1.382(11) .
C8 N1 1.337(11) .
C8 C9 1.382(12) .
C9 C10 1.388(12) .
C10 C11 1.394(12) .
C10 C13 1.475(11) .
C11 C12 1.385(12) .
C12 N1 1.354(11) .
C13 C14 1.391(11) .
C13 C17 1.406(12) .
C14 C15 1.376(12) .
C15 N2 1.331(11) .
C16 N2 1.356(11) .
C16 C17 1.355(12) .
C18 C19 1.362(12) .
C18 C23 1.376(12) .
C18 N2 1.452(9) .
C19 C20 1.353(14) .
C20 C21 1.378(14) .
C21 C22 1.365(13) .
C21 C24 1.494(12) .
C22 C23 1.410(12) .
C24 Cd1 2.748(8) 4_534
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6A O6 0.95 2.58 3.278(11) 130.8 3_575
C8 H8A O3 0.95 2.46 3.127(11) 126.8 3_455
C12 H12A O4 0.95 2.38 3.095(11) 131.8 4_565
C16 H16A O2 0.95 2.38 3.212(10) 146.5 4_544
C17 H17A O4 0.95 2.46 3.330(10) 153.0 1_565
C23 H23A O8 0.95 2.59 3.270(13) 128.6 2_564
