Tuning the configuration of the flexible metal-alkene-framework affords pure cycloisomers in solid state photodimerization.
Wang, Yong; Wang, Meng-Fan; Young, David James; Zhu, Hua; Hu, Fei-Long; Mi, Yan; Qin, Zhen; Chen, Shu Li; Lang, Jian-Ping; Chemical communications (Cambridge, England) 57 (2021) 1129–1132; doi:10.1039/d0cc06939f

data_7127627
_publ_section_title
;
 Tuning the configuration of the flexible metal-alkene-framework affords
 pure cycloisomers in solid state photodimerization.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1129
_journal_page_last               1132
_journal_paper_doi               10.1039/d0cc06939f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C66 H42 Cd2 F8 N6 O8'
_chemical_formula_weight         1423.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-09-25 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                101.600(5)
_cell_angle_beta                 103.465(4)
_cell_angle_gamma                94.762(5)
_cell_formula_units_Z            2
_cell_length_a                   11.5990(6)
_cell_length_b                   12.8851(9)
_cell_length_c                   21.3522(12)
_cell_measurement_reflns_used    3686
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.0040
_cell_measurement_theta_min      3.5460
_cell_volume                     3011.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24099
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.419
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61269
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.3
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_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.520
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         10598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0408P)^2^+1.8971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6289
_reflns_number_total             10598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc06939f2.cif
_cod_data_source_block           CP4
_cod_depositor_comments
'Adding full bibliography for 7127627--7127633.cif.'
_cod_database_code               7127627
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              62572