Photochromic naphthalene diimide Cd-MOFs based on different second dicarboxylic acid ligands
Li, Ziyin; Guo, Junzhi; Xiang, Fahui; Lin, Quanjie; Ye, Yingxiang; Zhang, Jindan; Chen, Shimin; Zhang, Zhangjing; Xiang, Shengchang; CrystEngComm 20 (2018) 7567–; doi:10.1039/C8CE01667D

data_7231747
_publ_section_title
;
 Photochromic naphthalene diimide Cd-MOFs based on different second
 dicarboxylic acid ligands
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7567
_journal_paper_doi               10.1039/C8CE01667D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C32 H20 Cd N7 O8'
_chemical_formula_sum            'C32 H20 Cd N7 O8'
_chemical_formula_weight         742.95
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-04-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-06-24 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                112.810(3)
_cell_angle_beta                 98.524(3)
_cell_angle_gamma                107.333(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2419(4)
_cell_length_b                   12.4720(4)
_cell_length_c                   12.7658(4)
_cell_measurement_reflns_used    10324
_cell_measurement_temperature    292.14(10)
_cell_measurement_theta_max      73.9250
_cell_measurement_theta_min      4.1520
_cell_volume                     1502.58(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.14(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
  1 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749   38.0000  120.0000 83

  2 omega -114.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  -57.0000 -180.0000 101

  3 omega  -69.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749   57.0000  -30.0000 101

  4 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0749 -125.0000  120.0000 74

  5 omega    1.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0749  -99.0000   30.0000 81

  6 omega   77.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   61.0000  120.0000 101

  7 omega   33.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000 -180.0000 65

  8 omega   24.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000  150.0000 85

  9 omega   24.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000   30.0000 85

 10 omega   33.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000  120.0000 65

 11 omega   33.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615 -125.0000  -60.0000 88

 12 omega   33.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000    0.0000 65

 13 omega   24.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000   90.0000 85

 14 omega   30.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000 -150.0000 61

 15 omega   30.00  139.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -77.0000  -60.0000 109

 16 omega   30.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000  -90.0000 61

 17 omega   18.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615    0.0000  -90.0000 160

 18 omega -114.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  -57.0000   90.0000 101

 19 omega -114.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  -57.0000    0.0000 101

 20 omega    8.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0749   77.0000  -60.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0022996000
_diffrn_orient_matrix_UB_12      0.0984820000
_diffrn_orient_matrix_UB_13      0.1202557000
_diffrn_orient_matrix_UB_21      -0.1151581000
_diffrn_orient_matrix_UB_22      -0.1013455000
_diffrn_orient_matrix_UB_23      0.0041326000
_diffrn_orient_matrix_UB_31      0.0968272000
_diffrn_orient_matrix_UB_32      -0.0347120000
_diffrn_orient_matrix_UB_33      0.0659716000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16069
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.263
_diffrn_reflns_theta_min         1.812
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       Reddish
_exptl_crystal_F_000             746
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0277
_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/[\s^2^(Fo^2^)+(0.0400P)^2^+0.7360P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5636
_reflns_number_total             5966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01667d2.cif
_cod_data_source_block           FJU-68
_cod_depositor_comments
'Adding full bibliography for 7231746--7231748.cif.'
_cod_original_cell_volume        1502.58(9)
_cod_database_code               7231747
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N6(0.5) H6A(0.5) H6B(0.5) N5(0.5) H5A(0.5) H5B(0.5)
3.a Rotating group:
 N6(H6A,H6B), N5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C16(H16), C20(H20), C32(H32), C28(H28)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C)
;
_shelx_res_checksum              31542
_olex2_submission_special_instructions 'No special instructions were received'