#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:54:32 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/15/7231599.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_7231599
loop_
_publ_author_name
'Fu, Chen'
'Zhang, Guo-Shuai'
'Wang, Hai-Yu'
'Li, Li'
'Fu, Jia-Wei'
'Sun, Ya-Nan'
'Zhang, Hong'
_publ_section_title
;
 Different photochromic properties induced by lone pair--π interactions
 with varying strengths in two stereocontrolled self-assembly isomeric
 coordination polymers
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              6821
_journal_paper_doi               10.1039/C8CE01367E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C34 H20 Cd N4 O8'
_chemical_formula_sum            'C34 H20 Cd N4 O8'
_chemical_formula_weight         724.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-07-28 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.2210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0496(10)
_cell_length_b                   8.0270(4)
_cell_length_c                   20.6646(11)
_cell_measurement_reflns_used    5571
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.921
_cell_measurement_theta_min      0.821
_cell_volume                     2926.1(3)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean graphite
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18055
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.172
_diffrn_reflns_theta_min         1.362
_exptl_absorpt_coefficient_mu    0.810
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.542
_exptl_transmission_factor_min   0.239
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5845
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0297
_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)+(0.0326P)²+0.4722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4630
_reflns_number_total             5845
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01367e2.cif
_cod_data_source_block           qf2_a
_cod_depositor_comments
'Adding full bibliography for 7231599--7231600.cif.'
_cod_database_code               7231599
_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.
;
_shelx_estimated_absorpt_t_min   0.198
_shelx_estimated_absorpt_t_max   0.492
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd1 Cd 0.20111(2) 0.03675(2) 0.53383(2) 0.03806(8) Uani 1 1 d . U
O1 O 0.15992(12) -0.2253(2) 0.56975(12) 0.0584(6) Uani 1 1 d . U
O2 O 0.09533(11) -0.1051(3) 0.47978(13) 0.0644(6) Uani 1 1 d . .
O3 O 0.30001(10) -0.0881(2) 0.49675(11) 0.0519(5) Uani 1 1 d . .
O4 O 0.33275(10) 0.1253(3) 0.56298(10) 0.0533(5) Uani 1 1 d . .
O5 O 0.18005(12) 1.0256(2) 0.35936(13) 0.0633(6) Uani 1 1 d . .
O6 O 0.26804(12) 0.5372(2) 0.29703(11) 0.0537(5) Uani 1 1 d . .
O7 O 0.61199(13) 0.9313(3) 0.27641(13) 0.0769(7) Uani 1 1 d . .
O8 O 0.53541(13) 1.3995(3) 0.36675(14) 0.0769(7) Uani 1 1 d . .
N1 N 0.17781(12) 0.2828(2) 0.47675(12) 0.0392(5) Uani 1 1 d . .
N2 N 0.22791(12) 0.7768(3) 0.33606(11) 0.0405(5) Uani 1 1 d . .
N3 N 0.57596(13) 1.1596(4) 0.32659(13) 0.0568(7) Uani 1 1 d . .
N4 N 0.68341(12) 1.3736(3) 0.13578(12) 0.0435(6) Uani 1 1 d . .
C1 C -0.05855(16) -0.5036(3) 0.44466(18) 0.0501(8) Uani 1 1 d . .
H1 H -0.097838 -0.505221 0.407395 0.060 Uiso 1 1 calc R U
C2 C -0.00810(15) -0.3711(3) 0.45528(17) 0.0511(8) Uani 1 1 d . .
H2 H -0.013704 -0.284142 0.424873 0.061 Uiso 1 1 calc R U
C3 C 0.05028(15) -0.3668(3) 0.51046(16) 0.0456(7) Uani 1 1 d . .
C4 C 0.10584(16) -0.2228(4) 0.52115(18) 0.0490(8) Uani 1 1 d . .
C5 C 0.34803(15) 0.0149(3) 0.52548(14) 0.0406(6) Uani 1 1 d . .
C6 C 0.42741(14) 0.0068(3) 0.51270(13) 0.0372(6) Uani 1 1 d . .
C7 C 0.45225(14) -0.1359(3) 0.48611(13) 0.0392(6) Uani 1 1 d . .
H7 H 0.420242 -0.227542 0.476944 0.047 Uiso 1 1 calc R U
C8 C 0.47561(14) 0.1431(3) 0.52693(13) 0.0397(6) Uani 1 1 d . .
H8 H 0.459478 0.238916 0.545162 0.048 Uiso 1 1 calc R U
C9 C 0.12115(15) 0.2935(3) 0.42374(15) 0.0436(7) Uani 1 1 d . .
H9 H 0.085087 0.209054 0.416387 0.052 Uiso 1 1 calc R U
C10 C 0.11350(15) 0.4225(3) 0.37973(15) 0.0443(7) Uani 1 1 d . .
H10 H 0.073385 0.423638 0.343115 0.053 Uiso 1 1 calc R U
C11 C 0.16572(14) 0.5522(3) 0.38970(14) 0.0384(6) Uani 1 1 d . .
C12 C 0.22255(15) 0.5459(3) 0.44609(14) 0.0410(6) Uani 1 1 d . .
H12 H 0.257444 0.632323 0.455932 0.049 Uiso 1 1 calc R U
C13 C 0.22702(15) 0.4104(3) 0.48759(15) 0.0422(7) Uani 1 1 d . .
H13 H 0.266075 0.407084 0.525014 0.051 Uiso 1 1 calc R U
C14 C 0.23379(16) 0.9479(3) 0.34875(14) 0.0428(7) Uani 1 1 d . .
C15 C 0.28160(16) 0.6820(4) 0.31266(14) 0.0436(7) Uani 1 1 d . .
C16 C 0.35369(15) 0.7652(3) 0.30917(14) 0.0423(7) Uani 1 1 d . .
C17 C 0.36510(15) 0.9334(3) 0.32812(13) 0.0387(6) Uani 1 1 d . .
C18 C 0.30778(15) 1.0267(3) 0.34798(14) 0.0402(6) Uani 1 1 d . .
C19 C 0.31981(16) 1.1905(3) 0.36561(15) 0.0476(7) Uani 1 1 d . .
H19 H 0.281093 1.252711 0.377145 0.057 Uiso 1 1 calc R U
C20 C 0.39025(17) 1.2648(4) 0.36635(15) 0.0506(7) Uani 1 1 d . .
H20 H 0.398502 1.374799 0.380136 0.061 Uiso 1 1 calc R U
C21 C 0.44737(16) 1.1772(4) 0.34693(14) 0.0455(7) Uani 1 1 d . .
C22 C 0.43524(16) 1.0104(3) 0.32640(14) 0.0415(7) Uani 1 1 d . .
C23 C 0.49166(16) 0.9175(4) 0.30451(15) 0.0481(7) Uani 1 1 d . .
C24 C 0.47905(18) 0.7549(4) 0.28631(16) 0.0579(9) Uani 1 1 d . .
H24 H 0.516721 0.694513 0.272268 0.069 Uiso 1 1 calc R U
C25 C 0.40991(17) 0.6777(4) 0.28852(15) 0.0513(7) Uani 1 1 d . .
H25 H 0.402075 0.566748 0.275955 0.062 Uiso 1 1 calc R U
C26 C 0.56419(18) 0.9982(4) 0.30078(17) 0.0578(9) Uani 1 1 d . .
C27 C 0.52206(17) 1.2574(4) 0.34835(16) 0.0555(8) Uani 1 1 d . .
C28 C 0.65169(17) 1.2312(5) 0.32853(17) 0.0682(10) Uani 1 1 d . .
H28A H 0.690066 1.150084 0.347316 0.082 Uiso 1 1 calc R U
H28B H 0.658595 1.328351 0.357095 0.082 Uiso 1 1 calc R U
C29 C 0.66234(16) 1.2808(4) 0.26063(16) 0.0534(8) Uani 1 1 d . .
C30 C 0.72537(18) 1.2332(4) 0.23847(19) 0.0699(11) Uani 1 1 d . .
H30 H 0.762667 1.169487 0.265340 0.084 Uiso 1 1 calc R U
C31 C 0.73335(17) 1.2799(4) 0.17626(18) 0.0596(9) Uani 1 1 d . .
H31 H 0.776078 1.243891 0.161820 0.072 Uiso 1 1 calc R U
C32 C 0.62206(17) 1.4217(4) 0.15770(16) 0.0530(8) Uani 1 1 d . .
H32 H 0.586098 1.487552 0.130338 0.064 Uiso 1 1 calc R U
C33 C 0.61000(17) 1.3779(4) 0.21896(16) 0.0551(8) Uani 1 1 d . .
H33 H 0.566536 1.413735 0.232252 0.066 Uiso 1 1 calc R U
C34 C 0.15651(15) 0.6942(3) 0.34108(16) 0.0488(7) Uani 1 1 d . .
H34A H 0.132307 0.652533 0.297695 0.059 Uiso 1 1 calc R U
H34B H 0.122948 0.776444 0.353916 0.059 Uiso 1 1 calc R U
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'
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 O2 97.68(8) . .
N1 Cd1 N4 98.92(8) . 4_576
O2 Cd1 N4 109.64(8) . 4_576
N1 Cd1 O3 105.85(7) . .
O2 Cd1 O3 104.12(8) . .
N4 Cd1 O3 134.55(8) 4_576 .
N1 Cd1 O1 151.48(8) . .
O2 Cd1 O1 55.70(8) . .
N4 Cd1 O1 83.07(8) 4_576 .
O3 Cd1 O1 91.94(7) . .
N1 Cd1 O4 86.50(7) . .
O2 Cd1 O4 158.88(8) . .
N4 Cd1 O4 89.98(7) 4_576 .
O3 Cd1 O4 55.01(7) . .
O1 Cd1 O4 122.01(8) . .
N1 Cd1 C4 125.13(10) . .
O2 Cd1 C4 28.04(9) . .
N4 Cd1 C4 96.98(9) 4_576 .
O3 Cd1 C4 98.91(7) . .
O1 Cd1 C4 27.66(9) . .
O4 Cd1 C4 145.62(8) . .
N1 Cd1 C5 95.66(8) . .
O2 Cd1 C5 131.51(9) . .
N4 Cd1 C5 113.93(8) 4_576 .
O3 Cd1 C5 27.60(8) . .
O1 Cd1 C5 109.61(8) . .
O4 Cd1 C5 27.47(7) . .
C4 Cd1 C5 124.22(8) . .
C4 O1 Cd1 88.70(18) . .
C4 O2 Cd1 92.94(19) . .
C5 O3 Cd1 93.55(16) . .
C5 O4 Cd1 88.37(16) . .
C9 N1 C13 116.9(2) . .
C9 N1 Cd1 120.23(17) . .
C13 N1 Cd1 121.89(19) . .
C15 N2 C14 124.7(2) . .
C15 N2 C34 117.5(2) . .
C14 N2 C34 117.5(2) . .
C27 N3 C26 125.7(3) . .
C27 N3 C28 118.5(3) . .
C26 N3 C28 115.8(3) . .
C31 N4 C32 116.8(3) . .
C31 N4 Cd1 123.01(18) . 4_675
C32 N4 Cd1 120.15(19) . 4_675
C3 C1 C2 119.8(3) 3_546 .
C3 C1 H1 120.1 3_546 .
C2 C1 H1 120.1 . .
C3 C2 C1 120.7(3) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C1 119.5(2) . 3_546
C2 C3 C4 120.4(3) . .
C1 C3 C4 120.2(3) 3_546 .
O1 C4 O2 122.7(3) . .
O1 C4 C3 119.1(3) . .
O2 C4 C3 118.2(3) . .
O1 C4 Cd1 63.64(14) . .
O2 C4 Cd1 59.02(14) . .
C3 C4 Cd1 177.1(3) . .
O4 C5 O3 122.8(2) . .
O4 C5 C6 118.8(2) . .
O3 C5 C6 118.3(3) . .
O4 C5 Cd1 64.16(13) . .
O3 C5 Cd1 58.85(13) . .
C6 C5 Cd1 173.64(19) . .
C7 C6 C8 119.6(2) . .
C7 C6 C5 120.2(2) . .
C8 C6 C5 120.2(2) . .
C6 C7 C8 120.5(2) . 3_656
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 3_656 .
C7 C8 C6 119.9(2) 3_656 .
C7 C8 H8 120.1 3_656 .
C6 C8 H8 120.1 . .
N1 C9 C10 123.2(2) . .
N1 C9 H9 118.4 . .
C10 C9 H9 118.4 . .
C9 C10 C11 119.9(3) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 117.2(3) . .
C12 C11 C34 123.2(2) . .
C10 C11 C34 119.5(3) . .
C13 C12 C11 119.3(2) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
N1 C13 C12 123.3(3) . .
N1 C13 H13 118.3 . .
C12 C13 H13 118.3 . .
O5 C14 N2 120.5(3) . .
O5 C14 C18 122.7(3) . .
N2 C14 C18 116.8(2) . .
O6 C15 N2 119.8(3) . .
O6 C15 C16 123.2(3) . .
N2 C15 C16 117.0(2) . .
C25 C16 C17 120.1(3) . .
C25 C16 C15 120.0(3) . .
C17 C16 C15 119.9(2) . .
C18 C17 C16 121.2(2) . .
C18 C17 C22 119.4(2) . .
C16 C17 C22 119.4(2) . .
C19 C18 C17 120.2(3) . .
C19 C18 C14 120.0(2) . .
C17 C18 C14 119.8(2) . .
C18 C19 C20 120.3(3) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C21 C20 C19 120.9(3) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C20 C21 C22 119.7(3) . .
C20 C21 C27 120.3(3) . .
C22 C21 C27 120.0(3) . .
C21 C22 C23 121.5(3) . .
C21 C22 C17 119.4(2) . .
C23 C22 C17 119.1(3) . .
C24 C23 C22 120.3(3) . .
C24 C23 C26 120.2(3) . .
C22 C23 C26 119.5(3) . .
C23 C24 C25 120.8(3) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C16 C25 C24 120.3(3) . .
C16 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
O7 C26 N3 120.3(3) . .
O7 C26 C23 122.9(3) . .
N3 C26 C23 116.8(3) . .
O8 C27 N3 121.7(3) . .
O8 C27 C21 122.2(3) . .
N3 C27 C21 116.1(3) . .
N3 C28 C29 112.2(3) . .
N3 C28 H28A 109.2 . .
C29 C28 H28A 109.2 . .
N3 C28 H28B 109.2 . .
C29 C28 H28B 109.2 . .
H28A C28 H28B 107.9 . .
C30 C29 C33 117.3(3) . .
C30 C29 C28 121.1(3) . .
C33 C29 C28 121.7(3) . .
C29 C30 C31 119.7(3) . .
C29 C30 H30 120.1 . .
C31 C30 H30 120.1 . .
N4 C31 C30 123.5(3) . .
N4 C31 H31 118.2 . .
C30 C31 H31 118.2 . .
N4 C32 C33 122.8(3) . .
N4 C32 H32 118.6 . .
C33 C32 H32 118.6 . .
C32 C33 C29 119.9(3) . .
C32 C33 H33 120.0 . .
C29 C33 H33 120.0 . .
N2 C34 C11 114.4(2) . .
N2 C34 H34A 108.7 . .
C11 C34 H34A 108.7 . .
N2 C34 H34B 108.7 . .
C11 C34 H34B 108.7 . .
H34A C34 H34B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.293(2) .
Cd1 O2 2.299(2) .
Cd1 N4 2.312(2) 4_576
Cd1 O3 2.3147(18) .
Cd1 O1 2.4006(19) .
Cd1 O4 2.4305(18) .
Cd1 C4 2.678(3) .
Cd1 C5 2.699(3) .
O1 C4 1.244(4) .
O2 C4 1.261(4) .
O3 C5 1.253(3) .
O4 C5 1.245(3) .
O5 C14 1.212(3) .
O6 C15 1.217(3) .
O7 C26 1.213(4) .
O8 C27 1.210(4) .
N1 C9 1.334(3) .
N1 C13 1.343(3) .
N2 C15 1.396(3) .
N2 C14 1.398(3) .
N2 C34 1.472(3) .
N3 C27 1.396(4) .
N3 C26 1.400(4) .
N3 C28 1.475(4) .
N4 C31 1.326(4) .
N4 C32 1.339(3) .
C1 C3 1.380(4) 3_546
C1 C2 1.388(4) .
C1 H1 0.9300 .
C2 C3 1.380(4) .
C2 H2 0.9300 .
C3 C4 1.516(4) .
C5 C6 1.512(3) .
C6 C7 1.385(4) .
C6 C8 1.390(4) .
C7 C8 1.386(3) 3_656
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.366(4) .
C9 H9 0.9300 .
C10 C11 1.390(4) .
C10 H10 0.9300 .
C11 C12 1.381(4) .
C11 C34 1.506(4) .
C12 C13 1.377(4) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C18 1.481(4) .
C15 C16 1.478(4) .
C16 C25 1.374(4) .
C16 C17 1.409(4) .
C17 C18 1.407(4) .
C17 C22 1.416(4) .
C18 C19 1.370(4) .
C19 C20 1.401(4) .
C19 H19 0.9300 .
C20 C21 1.376(4) .
C20 H20 0.9300 .
C21 C22 1.407(4) .
C21 C27 1.489(4) .
C22 C23 1.412(4) .
C23 C24 1.364(4) .
C23 C26 1.478(4) .
C24 C25 1.403(4) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C28 C29 1.509(4) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.368(4) .
C29 C33 1.377(4) .
C30 C31 1.376(4) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C33 1.375(4) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
