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_7231748
_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         'C36 H24 Cd N6 O8, H2 O'
_chemical_formula_sum            'C36 H26 Cd N6 O9'
_chemical_formula_weight         799.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-04-22
_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                90
_cell_angle_beta                 102.071(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9688(2)
_cell_length_b                   13.3571(3)
_cell_length_c                   13.4352(3)
_cell_measurement_reflns_used    5262
_cell_measurement_temperature    296.61(10)
_cell_measurement_theta_max      73.6660
_cell_measurement_theta_min      4.6890
_cell_volume                     1573.91(6)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.61(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 0.974
_diffrn_measurement_details
;
  1 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749   38.0000    0.0000 83

  2 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749   38.0000  150.0000 83

  3 omega  -74.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749   77.0000 -120.0000 109

  4 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0749 -125.0000   30.0000 74

  5 omega   94.00  178.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  125.0000   30.0000 84

  6 omega   24.00  109.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000    0.0000 85

  7 omega   33.00  121.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      106.3615 -125.0000 -180.0000 88

  8 omega   30.00   91.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000   60.0000 61

  9 omega   30.00   91.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000 -120.0000 61

 10 omega   77.00  178.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   61.0000   30.0000 101

 11 omega   30.00   91.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000    0.0000 61

 12 omega -114.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  -57.0000 -150.0000 101
;
_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      0.0331218000
_diffrn_orient_matrix_UB_12      -0.0891148000
_diffrn_orient_matrix_UB_13      -0.0648753000
_diffrn_orient_matrix_UB_21      -0.1030661000
_diffrn_orient_matrix_UB_22      -0.0672850000
_diffrn_orient_matrix_UB_23      0.0500604000
_diffrn_orient_matrix_UB_31      -0.1382938000
_diffrn_orient_matrix_UB_32      0.0288001000
_diffrn_orient_matrix_UB_33      -0.0839026000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9067
_diffrn_reflns_point_group_measured_fraction_full 0.695
_diffrn_reflns_point_group_measured_fraction_max 0.667
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.107
_diffrn_reflns_theta_min         3.309
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56926
_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    1.686
_exptl_crystal_description       pale
_exptl_crystal_F_000             808
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         4255
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0257
_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/[\s^2^(Fo^2^)+(0.0360P)^2^+0.5446P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0677
_reflns_Friedel_coverage         0.366
_reflns_Friedel_fraction_full    0.389
_reflns_Friedel_fraction_max     0.358
_reflns_number_gt                3943
_reflns_number_total             4255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01667d2.cif
_cod_data_source_block           FJU-69
_cod_depositor_comments
'Adding full bibliography for 7231746--7231748.cif.'
_cod_database_code               7231748
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1'
_reflns_odcompleteness_completeness 99.97
_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) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C5(H5), C12(H12), C8(H8), C26(H26), C10(H10), C4(H4A),
 C22(H22), C27(H27), C31(H31), C9(H9)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C36(H36A,H36B,H36C), C19(H19A,H19B,
 H19C)
;
_shelx_res_checksum              97119
_olex2_submission_special_instructions 'No special instructions were received'