D–π–A type ferrocene-substituted azobenzene photochromic switches: synthesis, structures, and electrochemical and photoisomerization studies
Yan, Jian-Feng; Men, Rui-Xi; Chen, Xiao-Xiao; Lin, Cai-Xia; Nockemann, Peter; Yuan, Yao-Feng; New Journal of Chemistry 45 (2021) 19917–19927; doi:10.1039/D1NJ03894J

data_7060964
_publ_section_title
;
 D--\p--A type ferrocene-substituted azobenzene photochromic switches:
 synthesis, structures, and electrochemical and photoisomerization studies
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19917
_journal_page_last               19927
_journal_paper_doi               10.1039/D1NJ03894J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C24 H18 Fe N2'
_chemical_formula_sum            'C24 H18 Fe N2'
_chemical_formula_weight         390.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-17 deposited with the CCDC.	2021-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.141(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.276(4)
_cell_length_b                   7.873(2)
_cell_length_c                   21.687(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1895.2(10)
_computing_data_collection       'Bruker SMART'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14472
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.403
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'brownish orange'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0624P)^2^+0.2587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3724
_reflns_number_total             4335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03894j2.cif
_cod_data_source_block           yuan-47-new
_cod_depositor_comments
'Adding full bibliography for 7060964--7060965.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060964
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C007(H007), C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E),
 C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R)
2.b :
 C00M(H00M)
;
_shelx_res_checksum              83973
_olex2_submission_special_instructions 'No special instructions were received'