Research on single-crystal-to-single-crystal photoaddition and extension of Schmidt's rule in topological chemistry
Xiao, Cheng-Yue; Deng, Xi-Ling; Wei, Zan-Bin; Yang, Shi-Yao; CrystEngComm 25 (2023) 3714–3717; doi:10.1039/D3CE00443K

data_7246935
_publ_section_title
;
 Research on single-crystal-to-single-crystal photoaddition and extension
 of Schmidt's rule in topological chemistry
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              3714
_journal_page_last               3717
_journal_paper_doi               10.1039/D3CE00443K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'Zn2 C29 H20 N2 O7 4.50(H2 O)'
_chemical_formula_sum            'C29 H29 N2 O11.5 Zn2'
_chemical_formula_weight         720.28
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-04-24 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                79.7430(10)
_cell_angle_beta                 86.7290(10)
_cell_angle_gamma                67.2950(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3469(4)
_cell_length_b                   9.9760(4)
_cell_length_c                   17.9902(8)
_cell_measurement_reflns_used    6460
_cell_measurement_temperature    189(2)
_cell_measurement_theta_max      28.2850
_cell_measurement_theta_min      2.3432
_cell_volume                     1522.64(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      189(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13358
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.436
_diffrn_reflns_theta_min         2.301
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_T_max  0.7806
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         6954
_refine_ls_number_restraints     248
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+1.3252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5982
_reflns_number_total             6954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00443k2.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7246935--7246938.cif.
;
_cod_original_formula_sum        'C29 H29 N2 O11.50 Zn2'
_cod_database_code               7246935
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.598
_shelx_estimated_absorpt_t_max   0.779
_shelx_res_checksum              17744
_shelx_hkl_checksum              78158