Photochromism of supramolecular assemblies based on benzenecarboxylate donors and viologen acceptors
Liu, Jin-jian; Li, Jing; Zhao, Guo-zheng; New Journal of Chemistry 43 (2019) 6607–; doi:10.1039/C9NJ00796B

data_7058274
_publ_section_title
;
 Photochromism of supramolecular assemblies based on benzenecarboxylate
 donors and viologen acceptors
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6607
_journal_paper_doi               10.1039/C9NJ00796B
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C8 H11 N, C10 H4 O8, H2 O'
_chemical_formula_sum            'C18 H17 N O9'
_chemical_formula_weight         391.32
_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             2019-03-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-25 deposited with the CCDC.    2019-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                94.996(2)
_cell_angle_beta                 97.741(2)
_cell_angle_gamma                95.460(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4575(6)
_cell_length_b                   9.6725(6)
_cell_length_c                   9.7995(7)
_cell_measurement_reflns_used    8867
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.81
_cell_volume                     879.69(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 venture'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.979
_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  0.0163
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12180
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_min         2.839
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.9418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0626P)^2^+0.3975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3846
_reflns_number_total             4289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00796b2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7058273--7058276.cif.'
_cod_database_code               7058274
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.965
_shelx_estimated_absorpt_t_min   0.942
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C2'-C3
 1.53 with sigma of 0.001
 C1-C2 = C2-C3 = C1'-C2'
 1.53 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2) = Uanis(C2')
Uanis(C1) = Uanis(C1')
4. Others
 Sof(C1')=Sof(H1'a)=Sof(H1'b)=Sof(H1'c)=Sof(C2')=Sof(H2'a)=Sof(H2'b)=Sof(H3bc)=
 Sof(H3bd)=1-FVAR(1)
 Sof(C1)=Sof(H1a)=Sof(H1b)=Sof(H1c)=Sof(C2)=Sof(H2a)=Sof(H2b)=Sof(H3aa)=
 Sof(H3ab)=FVAR(1)
5.a Riding coordinates:
 C3(H3aa,H3ab,H3bc,H3bd)
5.b Free rotating group:
 O9(H9a,H9b)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C2'(H2'a,H2'b)
5.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C13(H13), C18(H18)
5.e Tetrahedral OH refined with riding coordinates:
 O5(H5a), O7(H7a)
5.f Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C1'(H1'a,H1'b,H1'c)
;
_shelx_res_checksum              79799
_olex2_submission_special_instructions 'No special instructions were received'