#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:35:54 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/06/7230676.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_7230676
loop_
_publ_author_name
'Sun, Li'
'Guo, Rui-Yun'
'Yang, Xiao-Dong'
'Ma, Shuai'
'Zhang, Jie'
_publ_section_title
;
 Vapour-driven crystal-to-crystal transformation showing an interlocking
 switch of the coordination polymer chains between 1D and 3D
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3297
_journal_paper_doi               10.1039/C8CE00591E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C20 H26 Cd Cl2 N2 O7'
_chemical_formula_weight         589.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-01-11 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.122(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.9946(12)
_cell_length_b                   12.7727(9)
_cell_length_c                   13.3844(6)
_cell_measurement_reflns_used    4161
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5021
_cell_measurement_theta_min      2.9438
_cell_volume                     5076.3(5)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14724
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.567
_diffrn_reflns_theta_min         3.185
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82336
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       needle
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          1.50
_exptl_crystal_size_mid          1.31
_exptl_crystal_size_min          0.51
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         6042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0813P)²+11.6731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4449
_reflns_number_total             6042
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00591e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7230674--7230676.cif.'
_cod_database_code               7230676
_shelx_shelxl_version_number     2017/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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 0.69034(2) -0.25758(3) 0.93373(2) 0.04567(14) Uani 1 1 d . . .
Cl1 Cl 0.65280(8) -0.40111(19) 1.01515(19) 0.1225(8) Uani 1 1 d . . .
Cl2 Cl 0.76654(4) -0.36181(10) 0.93357(8) 0.0547(3) Uani 1 1 d . . .
O1 O 0.29495(12) 0.1688(3) 0.2160(2) 0.0657(10) Uani 1 1 d . . .
O2 O 0.33609(15) 0.3084(4) 0.2382(3) 0.0821(12) Uani 1 1 d . . .
N1 N 0.62431(11) -0.1549(3) 0.9297(3) 0.0482(8) Uani 1 1 d . . .
N2 N 0.34574(11) 0.1652(3) 0.7560(2) 0.0464(9) Uani 1 1 d . . .
C1 C 0.58456(16) -0.1978(5) 0.8997(4) 0.0654(13) Uani 1 1 d . . .
H1 H 0.583191 -0.269675 0.888522 0.078 Uiso 1 1 calc R U .
C2 C 0.62531(14) -0.0530(4) 0.9449(3) 0.0502(11) Uani 1 1 d . . .
H2 H 0.653024 -0.022070 0.966926 0.060 Uiso 1 1 calc R U .
C3 C 0.54471(15) -0.1408(5) 0.8840(4) 0.0643(14) Uani 1 1 d . . .
H3 H 0.517447 -0.174571 0.863901 0.077 Uiso 1 1 calc R U .
C4 C 0.58766(14) 0.0110(4) 0.9300(3) 0.0502(10) Uani 1 1 d . . .
H4 H 0.590321 0.082739 0.940880 0.060 Uiso 1 1 calc R U .
C5 C 0.54589(13) -0.0339(4) 0.8986(3) 0.0463(10) Uani 1 1 d . . .
C6 C 0.50537(15) 0.0326(4) 0.8789(3) 0.0546(12) Uani 1 1 d . . .
H6 H 0.509167 0.104906 0.879860 0.066 Uiso 1 1 calc R U .
C7 C 0.46428(14) -0.0046(4) 0.8600(3) 0.0524(11) Uani 1 1 d . . .
H7 H 0.460565 -0.076632 0.865216 0.063 Uiso 1 1 calc R U .
C8 C 0.42325(13) 0.0598(4) 0.8308(3) 0.0452(10) Uani 1 1 d . . .
C9 C 0.38231(14) 0.0078(4) 0.8070(3) 0.0481(10) Uani 1 1 d . . .
H9 H 0.380683 -0.064188 0.816567 0.058 Uiso 1 1 calc R U .
C10 C 0.42288(15) 0.1673(4) 0.8215(3) 0.0564(12) Uani 1 1 d . . .
H10 H 0.449202 0.205107 0.840690 0.068 Uiso 1 1 calc R U .
C11 C 0.34474(14) 0.0625(4) 0.7698(3) 0.0507(11) Uani 1 1 d . . .
H11 H 0.317613 0.026987 0.753637 0.061 Uiso 1 1 calc R U .
C12 C 0.38391(18) 0.2191(4) 0.7840(4) 0.0589(12) Uani 1 1 d . . .
H12 H 0.383971 0.291610 0.778008 0.071 Uiso 1 1 calc R U .
C13 C 0.30550(17) 0.2209(5) 0.7026(3) 0.0603(14) Uani 1 1 d . . .
H13A H 0.304376 0.291585 0.728756 0.072 Uiso 1 1 calc R U .
H13B H 0.278269 0.184746 0.714197 0.072 Uiso 1 1 calc R U .
C14 C 0.30824(14) 0.2246(4) 0.5909(3) 0.0494(11) Uani 1 1 d . . .
C15 C 0.28828(14) 0.1464(4) 0.5277(3) 0.0498(10) Uani 1 1 d . . .
H15 H 0.273078 0.091871 0.554309 0.060 Uiso 1 1 calc R U .
C16 C 0.33017(16) 0.3057(5) 0.5505(3) 0.0591(12) Uani 1 1 d . . .
H16 H 0.343297 0.358741 0.592311 0.071 Uiso 1 1 calc R U .
C17 C 0.29094(14) 0.1491(4) 0.4244(3) 0.0488(10) Uani 1 1 d . . .
H17 H 0.277732 0.096366 0.382397 0.059 Uiso 1 1 calc R U .
C18 C 0.33279(17) 0.3086(5) 0.4478(3) 0.0596(12) Uani 1 1 d . . .
H18 H 0.347785 0.363461 0.421245 0.072 Uiso 1 1 calc R U .
C19 C 0.31334(15) 0.2308(4) 0.3848(3) 0.0472(10) Uani 1 1 d . . .
C20 C 0.31494(17) 0.2366(4) 0.2718(3) 0.0526(12) Uani 1 1 d . . .
O1W O 0.6328(5) 0.4850(12) 0.7546(10) 0.294(6) Uiso 1 1 d . . .
O2W O 0.7722(2) 0.9836(5) 0.8156(5) 0.141(2) Uani 1 1 d . . .
O3W O 0.5661(3) 0.7289(7) 0.6482(8) 0.170(3) Uani 1 1 d . . .
O4W O 0.5329(4) 0.2972(9) 0.9332(9) 0.230(5) Uani 1 1 d . . .
O5W O 0.500000 0.6169(13) 0.750000 0.281(9) Uani 1 2 d S T P
O6W O 0.5566(8) 0.5678(19) 0.0459(17) 0.256(10) Uiso 0.5 1 d . . 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 O1 88.34(12) . 5_656
N1 Cd1 O2 88.06(15) . 5_656
O1 Cd1 O2 53.49(14) 5_656 5_656
N1 Cd1 Cl1 89.38(11) . .
O1 Cd1 Cl1 149.87(12) 5_656 .
O2 Cd1 Cl1 96.41(13) 5_656 .
N1 Cd1 Cl2 91.43(10) . 7_647
O1 Cd1 Cl2 99.44(10) 5_656 7_647
O2 Cd1 Cl2 152.93(11) 5_656 7_647
Cl1 Cd1 Cl2 110.65(7) . 7_647
N1 Cd1 Cl2 176.35(10) . .
O1 Cd1 Cl2 88.64(9) 5_656 .
O2 Cd1 Cl2 91.80(12) 5_656 .
Cl1 Cd1 Cl2 94.26(6) . .
Cl2 Cd1 Cl2 87.03(4) 7_647 .
N1 Cd1 C20 89.63(13) . 5_656
O1 Cd1 C20 26.87(14) 5_656 5_656
O2 Cd1 C20 26.71(15) 5_656 5_656
Cl1 Cd1 C20 123.10(14) . 5_656
Cl2 Cd1 C20 126.25(12) 7_647 5_656
Cl2 Cd1 C20 88.61(10) . 5_656
Cd1 Cl2 Cd1 92.97(4) 7_647 .
C20 O1 Cd1 92.4(3) . 5_656
C20 O2 Cd1 91.8(3) . 5_656
C2 N1 C1 117.1(4) . .
C2 N1 Cd1 122.9(3) . .
C1 N1 Cd1 119.5(3) . .
C11 N2 C12 120.2(4) . .
C11 N2 C13 120.4(4) . .
C12 N2 C13 119.2(4) . .
N1 C1 C3 123.3(5) . .
N1 C2 C4 124.1(4) . .
C5 C3 C1 119.5(5) . .
C2 C4 C5 118.9(5) . .
C3 C5 C4 117.1(4) . .
C3 C5 C6 122.8(4) . .
C4 C5 C6 120.1(5) . .
C7 C6 C5 123.5(5) . .
C6 C7 C8 124.8(5) . .
C10 C8 C9 117.3(4) . .
C10 C8 C7 124.8(4) . .
C9 C8 C7 117.8(4) . .
C11 C9 C8 119.8(5) . .
C12 C10 C8 120.5(5) . .
N2 C11 C9 121.7(4) . .
N2 C12 C10 120.2(5) . .
N2 C13 C14 109.6(3) . .
C16 C14 C15 119.4(4) . .
C16 C14 C13 120.5(5) . .
C15 C14 C13 120.1(5) . .
C14 C15 C17 120.3(5) . .
C14 C16 C18 120.4(5) . .
C19 C17 C15 119.8(4) . .
C19 C18 C16 120.5(5) . .
C18 C19 C17 119.6(4) . .
C18 C19 C20 120.2(5) . .
C17 C19 C20 120.2(4) . .
O2 C20 O1 121.9(4) . .
O2 C20 C19 119.2(5) . .
O1 C20 C19 118.9(5) . .
O2 C20 Cd1 61.5(3) . 5_656
O1 C20 Cd1 60.7(2) . 5_656
C19 C20 Cd1 174.2(3) . 5_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.369(3) .
Cd1 O1 2.397(3) 5_656
Cd1 O2 2.414(4) 5_656
Cd1 Cl1 2.483(2) .
Cd1 Cl2 2.5502(12) 7_647
Cd1 Cl2 2.6455(10) .
Cd1 C20 2.746(5) 5_656
O1 C20 1.242(6) .
O2 C20 1.235(7) .
N1 C2 1.317(6) .
N1 C1 1.322(6) .
N2 C11 1.325(6) .
N2 C12 1.343(7) .
N2 C13 1.494(5) .
C1 C3 1.390(7) .
C2 C4 1.385(6) .
C3 C5 1.379(7) .
C4 C5 1.388(6) .
C5 C6 1.476(6) .
C6 C7 1.312(6) .
C7 C8 1.486(6) .
C8 C10 1.379(7) .
C8 C9 1.393(6) .
C9 C11 1.360(6) .
C10 C12 1.375(7) .
C13 C14 1.510(6) .
C14 C16 1.377(7) .
C14 C15 1.389(7) .
C15 C17 1.396(6) .
C16 C18 1.390(6) .
C17 C19 1.386(7) .
C18 C19 1.378(7) .
C19 C20 1.522(6) .
