Photomechanical behavior triggered by [2 + 2] cycloaddition and photochromism of pyridinium-functionalized coordination complex
Chen, Yun-Rui; Jia, Meng-Ze; Pan, Jia-Qi; Tan, Bin; Zhang, Jie; Dalton Transactions  (2022) –; doi:10.1039/D2DT00599A

data_7709840
_publ_section_title
;
 Photomechanical behavior triggered by [2 + 2] cycloaddition and
 photochromism of pyridinium-functionalized coordination complex
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00599A
_journal_year                    2022
_chemical_formula_moiety         'C40 H40 N4 O8 Zn, O4 S, 9[H2O]'
_chemical_formula_sum            'C40 H40 N4 O12 S Zn'
_chemical_formula_weight         866.19
_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   mixed
_audit_creation_date             2022-03-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-17 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.71(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.611(3)
_cell_length_b                   28.055(3)
_cell_length_c                   13.583(3)
_cell_measurement_reflns_used    2674
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.6490
_cell_measurement_theta_min      3.6940
_cell_volume                     4973.7(18)
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26130
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.355
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       rod
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     305
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0713P)^2^+6.0507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2961
_reflns_number_total             4372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00599a2.cif
_cod_data_source_block           Zn-bpe-rod
_cod_original_cell_volume        4973.7(17)
_cod_database_code               7709840
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Sof: Zn1(0.5) S1(0.5) O3(0.25) O3A(0.25) O4(0.25) O4A(0.25) O5(0.25)
 O5A(0.25) O6(0.25) O6A(0.25)
 Fixed U12: S1(0)
 Fixed U23: S1(0)
 Fixed Uiso: H1WA(0.073) H1WB(0.073) H2WA(0.071) H2WB(0.071) H1(0.063)
 H1A(0.043) H2(0.062) H2A(0.043) H4(0.051) H4A(0.043) H5(0.054) H5A(0.043)
 H6(0.057) H6A(0.044) H7(0.06) H7A(0.045) H9(0.054) H9A(0.045) H10(0.053)
 H10A(0.045) H11(0.069) H11A(0.045) H12(0.062) H12A(0.045) H13A(0.07)
 H13B(0.07) H13C(0.07) H13D(0.07) H15(0.062) H16(0.061) H18(0.068) H19(0.07)
 Fixed X: Zn1(0.75) H1(0.786376) H1A(0.812828) H2(0.699535) H2A(0.744781)
 H4(0.440666) H4A(0.467926) H5(0.531781) H5A(0.540342) H6(0.429004)
 H6A(0.60511) H7(0.605493) H7A(0.412369) H9(0.593158) H9A(0.559778)
 H10(0.501444) H10A(0.490208) H11(0.244721) H11A(0.212801) H12(0.331177)
 H12A(0.273209) H13A(0.337972) H13B(0.237593) H13C(0.352491) H13D(0.238864)
 H15(0.406396) H16(0.410766) H18(0.218499) H19(0.215504) S1(0)
 Fixed Y: Zn1(0.25) H1(0.359106) H1A(0.356346) H2(0.430718) H2A(0.431271)
 H4(0.357642) H4A(0.377411) H5(0.288261) H5A(0.302272) H6(0.443119)
 H6A(0.485758) H7(0.493801) H7A(0.451538) H9(0.578514) H9A(0.558467)
 H10(0.648139) H10A(0.63438) H11(0.576796) H11A(0.58407) H12(0.505432)
 H12A(0.506169) H13A(0.689337) H13B(0.65952) H13C(0.684776) H13D(0.666672)
 H15(0.732436) H16(0.750304) H18(0.64291) H19(0.624495)
 Fixed Z: Zn1(1) H1(1.006628) H1A(1.029368) H2(0.965776) H2A(0.990748)
 H4(0.845377) H4A(0.873872) H5(0.891962) H5A(0.895913) H6(0.832837)
 H6A(0.921042) H7(0.933582) H7A(0.84466) H9(0.929313) H9A(0.904151)
 H10(0.877185) H10A(0.870787) H11(0.749256) H11A(0.746095) H12(0.791785)
 H12A(0.779951) H13A(0.81752) H13B(0.751752) H13C(0.823346) H13D(0.756706)
 H15(0.713913) H16(0.549978) H18(0.403086) H19(0.567054) S1(0.75)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 344 electrons were 
found in a volume of 1274\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 9[H2O] per Formula Unit 
which account for 360 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              42124
_shelx_fab_checksum              62570
_olex2_submission_special_instructions 'No special instructions were received'