#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:49:26 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/11/7231183.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_7231183
loop_
_publ_author_name
'Fu, Chen'
'Wang, Hai-Yu'
'Zhang, Guo-Shuai'
'Li, Li'
'Sun, Ya-Nan'
'Fu, Jia-Wei'
'Zhang, Hong'
_publ_section_title
;
 The influence of the secondary building linker geometry on the
 photochromism of naphthalenediimide-based metal--organic frameworks
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4849
_journal_paper_doi               10.1039/C8CE00892B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '0.06(C62 H30 Cd2 N12 O20)'
_chemical_formula_sum            'C31 H15 Cd N6 O10'
_chemical_formula_weight         743.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-04-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2018-05-03 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.351(2)
_cell_angle_beta                 94.250(2)
_cell_angle_gamma                111.416(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8706(10)
_cell_length_b                   10.2356(13)
_cell_length_c                   19.467(3)
_cell_measurement_reflns_used    5855
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.698
_cell_measurement_theta_min      2.349
_cell_volume                     1455.0(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean graphite
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8812
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.715
_diffrn_reflns_theta_min         2.139
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       block
_exptl_crystal_F_000             742.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0263
_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)+(0.0272P)²+1.2639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5091
_reflns_number_total             5571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00892b2.cif
_cod_data_source_block           fdf2_a_sq_d
_cod_depositor_comments
'Adding full bibliography for 7231182--7231184.cif.'
_cod_database_code               7231183
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C1(H1), C2(H2A), C3(H3), C4(H4), C12(H12), C13(H13), C17(H17),
  C18(H18), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Cd1 Cd 0.42080(2) 1.08218(2) 0.08344(2) 0.02764(7) Uani 1 1 d .
O1 O 1.0763(3) 0.2756(2) 0.75733(9) 0.0414(4) Uani 1 1 d .
O2 O 1.5214(3) 0.6216(3) 0.70209(10) 0.0499(5) Uani 1 1 d .
O3 O 0.9398(3) 0.4989(3) 0.76322(10) 0.0527(6) Uani 1 1 d .
O4 O 0.6646(3) 0.6534(2) 0.42912(12) 0.0571(6) Uani 1 1 d .
O5 O 1.2586(3) 0.9212(3) 0.40449(11) 0.0556(6) Uani 1 1 d .
O6 O 0.7784(4) 0.9698(3) 0.42920(11) 0.0632(7) Uani 1 1 d .
O7 O 0.4504(3) 1.29995(19) 0.13682(10) 0.0390(4) Uani 1 1 d .
O8 O 0.1868(3) 1.1277(2) 0.14454(12) 0.0531(5) Uani 1 1 d .
O9 O 0.2553(3) 0.85561(19) 0.07048(10) 0.0429(5) Uani 1 1 d .
O10 O 0.3018(2) 0.85387(19) -0.04078(10) 0.0380(4) Uani 1 1 d .
N1 N 1.3276(3) 0.1806(2) 0.98526(11) 0.0329(5) Uani 1 1 d .
N2 N 1.2756(3) 0.4932(2) 0.78947(11) 0.0369(5) Uani 1 1 d .
H2 H 1.3564 0.5473 0.8197 0.044 Uiso 1 1 calc R
N3 N 1.2251(3) 0.5455(2) 0.72828(11) 0.0349(5) Uani 1 1 d .
N4 N 0.9615(3) 0.7938(2) 0.42091(10) 0.0335(5) Uani 1 1 d .
N5 N 0.9068(3) 0.8545(3) 0.36377(10) 0.0382(5) Uani 1 1 d .
H5 H 0.9355 0.8404 0.3233 0.046 Uiso 1 1 calc R
N6 N 0.5691(3) 1.0382(3) 0.18583(11) 0.0392(5) Uani 1 1 d .
C1 C 1.4316(4) 0.3108(3) 0.96907(13) 0.0357(6) Uani 1 1 d .
H1 H 1.5318 0.3613 0.9993 0.043 Uiso 1 1 calc R
C2 C 1.1821(4) 0.1110(3) 0.94158(14) 0.0361(6) Uani 1 1 d .
H2A H 1.1081 0.0204 0.9519 0.043 Uiso 1 1 calc R
C3 C 1.1369(4) 0.1672(3) 0.88223(14) 0.0347(6) Uani 1 1 d .
H3 H 1.0337 0.1156 0.8536 0.042 Uiso 1 1 calc R
C4 C 1.3985(4) 0.3742(3) 0.91007(14) 0.0356(6) Uani 1 1 d .
H4 H 1.4763 0.4640 0.9003 0.043 Uiso 1 1 calc R
C5 C 1.2464(3) 0.3013(2) 0.86538(12) 0.0280(5) Uani 1 1 d .
C6 C 1.1930(3) 0.3550(3) 0.79928(12) 0.0292(5) Uani 1 1 d .
C7 C 1.3659(4) 0.6120(3) 0.68571(13) 0.0348(6) Uani 1 1 d .
C8 C 1.0405(4) 0.5332(3) 0.71783(13) 0.0358(6) Uani 1 1 d .
C9 C 0.9855(3) 0.5650(3) 0.64736(13) 0.0309(5) Uani 1 1 d .
C10 C 1.1215(3) 0.6385(2) 0.60330(12) 0.0271(5) Uani 1 1 d .
C11 C 1.3098(3) 0.6698(3) 0.62212(12) 0.0300(5) Uani 1 1 d .
C12 C 1.4398(4) 0.7492(3) 0.57995(14) 0.0363(6) Uani 1 1 d .
H12 H 1.5632 0.7681 0.5921 0.044 Uiso 1 1 calc R
C13 C 1.3873(4) 0.8016(3) 0.51889(13) 0.0352(6) Uani 1 1 d .
H13 H 1.4760 0.8573 0.4915 0.042 Uiso 1 1 calc R
C14 C 1.2048(3) 0.7706(3) 0.49947(12) 0.0296(5) Uani 1 1 d .
C15 C 1.0685(3) 0.6856(2) 0.54023(12) 0.0270(5) Uani 1 1 d .
C16 C 0.8798(3) 0.6469(3) 0.52026(13) 0.0315(5) Uani 1 1 d .
C17 C 0.7497(4) 0.5672(3) 0.56184(14) 0.0390(6) Uani 1 1 d .
H17 H 0.6262 0.5386 0.5469 0.047 Uiso 1 1 calc R
C18 C 0.8027(4) 0.5291(3) 0.62655(14) 0.0385(6) Uani 1 1 d .
H18 H 0.7142 0.4794 0.6555 0.046 Uiso 1 1 calc R
C19 C 0.8208(4) 0.6941(3) 0.45408(14) 0.0357(6) Uani 1 1 d .
C20 C 1.1513(4) 0.8371(3) 0.43822(12) 0.0340(6) Uani 1 1 d .
C21 C 0.8086(4) 0.9352(3) 0.37312(13) 0.0374(6) Uani 1 1 d .
C22 C 0.7299(4) 0.9734(3) 0.30648(13) 0.0362(6) Uani 1 1 d .
C23 C 0.5439(5) 0.9310(6) 0.2950(2) 0.0866(16) Uani 1 1 d .
H23 H 0.4682 0.8803 0.3277 0.104 Uiso 1 1 calc R
C24 C 0.4696(5) 0.9644(6) 0.2341(2) 0.0860(16) Uani 1 1 d .
H24 H 0.3428 0.9333 0.2267 0.103 Uiso 1 1 calc R
C25 C 0.8350(4) 1.0509(4) 0.25732(16) 0.0520(8) Uani 1 1 d .
H25 H 0.9620 1.0825 0.2635 0.062 Uiso 1 1 calc R
C26 C 0.7494(4) 1.0814(3) 0.19847(15) 0.0482(7) Uani 1 1 d .
H26 H 0.8223 1.1352 0.1658 0.058 Uiso 1 1 calc R
C28 C 0.2315(3) 0.7950(2) 0.01193(13) 0.0311(5) Uani 1 1 d .
C29 C 0.1099(3) 0.6422(2) 0.00590(12) 0.0288(5) Uani 1 1 d .
C30 C 0.0477(4) 0.5768(3) -0.05883(13) 0.0354(6) Uani 1 1 d .
C31 C -0.0615(4) 0.4348(3) -0.06538(13) 0.0348(6) Uani 1 1 d .
C27 C 0.2908(4) 1.2512(3) 0.15622(15) 0.0418(6) Uani 1 1 d .
H27 H 0.2492 1.3106 0.1805 0.050 Uiso 1 1 calc R
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
O7 Cd1 O8 54.11(7) . .
O7 Cd1 C27 27.28(7) . .
O8 Cd1 C27 26.83(8) . .
O9 Cd1 O7 145.99(7) . .
O9 Cd1 O8 92.36(7) . .
O9 Cd1 O10 114.14(7) . 2_675
O9 Cd1 N1 104.05(7) . 1_464
O9 Cd1 N6 89.61(8) . .
O9 Cd1 C27 119.03(8) . .
O10 Cd1 O7 99.35(7) 2_675 .
O10 Cd1 O8 153.44(7) 2_675 .
O10 Cd1 N1 86.82(7) 2_675 1_464
O10 Cd1 N6 85.53(7) 2_675 .
O10 Cd1 C27 126.62(8) 2_675 .
N1 Cd1 O7 82.74(7) 1_464 .
N1 Cd1 O8 88.50(8) 1_464 .
N1 Cd1 N6 166.17(8) 1_464 .
N1 Cd1 C27 84.97(8) 1_464 .
N6 Cd1 O7 87.14(8) . .
N6 Cd1 O8 93.21(8) . .
N6 Cd1 C27 90.37(8) . .
C27 O7 Cd1 92.68(16) . .
C27 O8 Cd1 90.20(18) . .
C28 O9 Cd1 119.82(16) . .
C28 O10 Cd1 136.30(17) . 2_675
C1 N1 Cd1 118.72(17) . 1_646
C1 N1 C2 117.1(2) . .
C2 N1 Cd1 124.01(17) . 1_646
N3 N2 H2 121.3 . .
C6 N2 H2 121.3 . .
C6 N2 N3 117.4(2) . .
N2 N3 C7 116.5(2) . .
N2 N3 C8 116.6(2) . .
C7 N3 C8 126.8(2) . .
N5 N4 C19 116.2(2) . .
N5 N4 C20 116.5(2) . .
C19 N4 C20 127.2(2) . .
N4 N5 H5 120.7 . .
C21 N5 N4 118.6(2) . .
C21 N5 H5 120.7 . .
C24 N6 Cd1 119.5(2) . .
C24 N6 C26 116.4(2) . .
C26 N6 Cd1 124.11(18) . .
N1 C1 H1 118.2 . .
N1 C1 C4 123.6(2) . .
C4 C1 H1 118.2 . .
N1 C2 H2A 118.4 . .
N1 C2 C3 123.1(2) . .
C3 C2 H2A 118.4 . .
C2 C3 H3 120.3 . .
C2 C3 C5 119.4(2) . .
C5 C3 H3 120.3 . .
C1 C4 H4 120.7 . .
C1 C4 C5 118.7(2) . .
C5 C4 H4 120.7 . .
C3 C5 C4 118.0(2) . .
C3 C5 C6 116.9(2) . .
C4 C5 C6 125.1(2) . .
O1 C6 N2 122.7(2) . .
O1 C6 C5 120.6(2) . .
N2 C6 C5 116.7(2) . .
O2 C7 N3 120.5(2) . .
O2 C7 C11 124.0(2) . .
N3 C7 C11 115.4(2) . .
O3 C8 N3 121.2(2) . .
O3 C8 C9 124.3(3) . .
N3 C8 C9 114.4(2) . .
C10 C9 C8 119.7(2) . .
C18 C9 C8 119.7(2) . .
C18 C9 C10 120.5(2) . .
C9 C10 C11 121.5(2) . .
C15 C10 C9 119.2(2) . .
C15 C10 C11 119.3(2) . .
C10 C11 C7 119.6(2) . .
C12 C11 C7 120.3(2) . .
C12 C11 C10 120.1(2) . .
C11 C12 H12 119.7 . .
C11 C12 C13 120.5(2) . .
C13 C12 H12 119.7 . .
C12 C13 H13 120.0 . .
C14 C13 C12 120.1(2) . .
C14 C13 H13 120.0 . .
C13 C14 C15 120.7(2) . .
C13 C14 C20 119.6(2) . .
C15 C14 C20 119.5(2) . .
C10 C15 C16 118.7(2) . .
C14 C15 C10 119.2(2) . .
C14 C15 C16 122.1(2) . .
C15 C16 C19 119.7(2) . .
C17 C16 C15 120.9(2) . .
C17 C16 C19 119.4(2) . .
C16 C17 H17 119.9 . .
C16 C17 C18 120.2(2) . .
C18 C17 H17 119.9 . .
C9 C18 C17 120.1(2) . .
C9 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
O4 C19 N4 120.6(2) . .
O4 C19 C16 124.3(3) . .
N4 C19 C16 115.1(2) . .
O5 C20 N4 120.8(2) . .
O5 C20 C14 124.0(2) . .
N4 C20 C14 115.1(2) . .
O6 C21 N5 123.9(2) . .
O6 C21 C22 122.7(3) . .
N5 C21 C22 113.4(2) . .
C23 C22 C21 118.5(3) . .
C23 C22 C25 117.9(3) . .
C25 C22 C21 123.6(3) . .
C22 C23 H23 120.4 . .
C22 C23 C24 119.2(3) . .
C24 C23 H23 120.4 . .
N6 C24 C23 123.6(3) . .
N6 C24 H24 118.2 . .
C23 C24 H24 118.2 . .
C22 C25 H25 120.5 . .
C22 C25 C26 119.0(3) . .
C26 C25 H25 120.5 . .
N6 C26 C25 123.8(3) . .
N6 C26 H26 118.1 . .
C25 C26 H26 118.1 . .
O9 C28 C29 117.1(2) . .
O10 C28 O9 124.3(2) . .
O10 C28 C29 118.6(2) . .
C30 C29 C28 119.9(2) . .
C30 C29 C31 119.9(2) . 2_565
C31 C29 C28 120.1(2) 2_565 .
C29 C30 C31 120.7(2) . .
C30 C31 C29 119.4(2) . 2_565
Cd1 C27 H27 178.4 . .
O7 C27 Cd1 60.03(14) . .
O7 C27 H27 118.5 . .
O8 C27 Cd1 62.97(16) . .
O8 C27 O7 123.0(3) . .
O8 C27 H27 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O7 2.3788(19) .
Cd1 O8 2.443(2) .
Cd1 O9 2.2083(18) .
Cd1 O10 2.2618(18) 2_675
Cd1 N1 2.358(2) 1_464
Cd1 N6 2.364(2) .
Cd1 C27 2.743(3) .
O1 C6 1.228(3) .
O2 C7 1.210(3) .
O3 C8 1.199(3) .
O4 C19 1.207(3) .
O5 C20 1.202(3) .
O6 C21 1.212(3) .
O7 C27 1.259(3) .
O8 C27 1.238(3) .
O9 C28 1.263(3) .
O10 Cd1 2.2618(18) 2_675
O10 C28 1.253(3) .
N1 Cd1 2.358(2) 1_646
N1 C1 1.339(3) .
N1 C2 1.340(3) .
N2 H2 0.8600 .
N2 N3 1.399(3) .
N2 C6 1.346(3) .
N3 C7 1.403(3) .
N3 C8 1.411(3) .
N4 N5 1.393(3) .
N4 C19 1.405(3) .
N4 C20 1.408(3) .
N5 H5 0.8600 .
N5 C21 1.341(4) .
N6 C24 1.325(4) .
N6 C26 1.326(4) .
C1 H1 0.9300 .
C1 C4 1.377(3) .
C2 H2A 0.9300 .
C2 C3 1.374(4) .
C3 H3 0.9300 .
C3 C5 1.385(3) .
C4 H4 0.9300 .
C4 C5 1.390(3) .
C5 C6 1.494(3) .
C7 C11 1.482(3) .
C8 C9 1.481(3) .
C9 C10 1.415(3) .
C9 C18 1.377(4) .
C10 C11 1.416(3) .
C10 C15 1.411(3) .
C11 C12 1.381(4) .
C12 H12 0.9300 .
C12 C13 1.403(4) .
C13 H13 0.9300 .
C13 C14 1.376(4) .
C14 C15 1.411(3) .
C14 C20 1.486(3) .
C15 C16 1.413(3) .
C16 C17 1.374(4) .
C16 C19 1.480(3) .
C17 H17 0.9300 .
C17 C18 1.400(4) .
C18 H18 0.9300 .
C21 C22 1.512(3) .
C22 C23 1.367(5) .
C22 C25 1.370(4) .
C23 H23 0.9300 .
C23 C24 1.381(5) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C25 C26 1.381(4) .
C26 H26 0.9300 .
C28 C29 1.504(3) .
C29 C30 1.391(4) .
C29 C31 1.402(3) 2_565
C30 C31 1.391(4) .
C31 C29 1.402(3) 2_565
C27 H27 0.9300 .
