Solid state emissive azo-Schiff base ligands and their Zn(ii) complexes: acidochromism and photoswitching behaviour
Kumar, Yogesh; Singh, Vishwa Deepak; Dwivedi, Bhupendra Kumar; Singh, Nikhil Kumar; Pandey, Daya Shankar; New Journal of Chemistry 45 (2021) 199–207; doi:10.1039/D0NJ03401K

data_7060137
_publ_section_title
;
 Solid state emissive azo-Schiff base ligands and their Zn(ii) complexes:
 acidochromism and photoswitching behaviour
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              199
_journal_page_last               207
_journal_paper_doi               10.1039/D0NJ03401K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C50 H36 N6 O2 S2 Zn'
_chemical_formula_sum            'C50 H36 N6 O2 S2 Zn'
_chemical_formula_weight         882.410
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2020-10-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-10-29 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.827(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.902(5)
_cell_length_b                   9.306(2)
_cell_length_c                   25.052(5)
_cell_measurement_reflns_used    6095
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.26
_cell_volume                     4336.7(17)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2062
_diffrn_reflns_av_unetI/netI     0.1597
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9951
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38859
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9951
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.711
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       needle
_exptl_crystal_F_000             1826.966
_refine_diff_density_max         0.7071
_refine_diff_density_min         -1.3505
_refine_diff_density_rms         0.1761
_refine_ls_d_res_high            0.7458
_refine_ls_d_res_low             18.0149
_refine_ls_goodness_of_fit_ref   0.8799
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     550
_refine_ls_number_reflns         10911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.8799
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0848P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1768
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -26
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              -16
_reflns_number_gt                6431
_reflns_number_total             10911
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj03401k2.cif
_cod_data_source_block           C1
_cod_depositor_comments
'Adding full bibliography for 7060137--7060138.cif.'
_cod_original_cell_volume        4336.5(17)
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7060137
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00O(H00O),
 C00P(H00P), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Z(H00Z), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01E(H01E), C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'