The modulation effect of auxiliary ligands on photochromic properties of 3D naphthalene diimide coordination polymers.
Zhang, Shimin; Yu, Weiyu; Hao, Pengfei; Li, Gaopeng; Shen, Junju; Fu, Yunlong; Dalton transactions (Cambridge, England : 2003) 52 (2023) 360–365; doi:10.1039/d2dt03480h

data_7711859
_publ_section_title
;
 The modulation effect of auxiliary ligands on photochromic properties of
 3D naphthalene diimide coordination polymers.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              360
_journal_page_last               365
_journal_paper_doi               10.1039/d2dt03480h
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C40 H22 Cd N6 O10, 0.25[H2O]'
_chemical_formula_sum            'C40 H22 Cd N6 O10'
_chemical_formula_weight         859.03
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-10-23
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-10-23 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.765(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   28.428(3)
_cell_length_c                   18.805(3)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.95
_cell_measurement_theta_min      2.31
_cell_volume                     8539.4(19)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.0896
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63082
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.418
_diffrn_reflns_theta_min         2.163
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.969
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         10679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1572P)^2^+4.2097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5738
_reflns_number_total             10679
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03480h2.cif
_cod_data_source_block           aa_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7711858--7711859.cif.'
_cod_database_code               7711859
_shelx_shelxl_version_number     2018/3
_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:
 N3(H3), N5(H5), C1(H1), C2(H2), C3(H3A), C5(H5A), C9(H9), C12(H12), C14(H14),
 C16(H16), C17(H17), C18(H18), C22(H22), C25(H25), C29(H29), C30(H30), C31(H31),
  C32(H32), C35(H35), C36(H36), C37(H37), C38(H38)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              85453
_shelx_hkl_checksum              54733
_shelx_fab_checksum              96507
_olex2_submission_special_instructions 'No special instructions were received'