Modulating the regioselectivity of solid-state photodimerization in coordination polymer crystals.
Hu, Fei-Long; Qin, Zhen; Wang, Meng-Fan; Kang, Xue Wan; Qin, Yong-Li; Wang, Yong; Chen, Shu-Li; Young, David James; Mi, Yan; Dalton transactions (Cambridge, England : 2003) 49 (2020) 10858–10865; doi:10.1039/d0dt02038a

data_7704929
_publ_section_title
;
 Modulating the regioselectivity of solid-state photodimerization in
 coordination polymer crystals.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10858
_journal_page_last               10865
_journal_paper_doi               10.1039/d0dt02038a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C29 H20 Cd N2 O6, H2 O'
_chemical_formula_sum            'C29 H20 Cd N2 O7'
_chemical_formula_weight         620.88
_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_date             2020-06-26
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.05.13 svn.r35546bd3 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-07-14 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                84.249(5)
_cell_angle_beta                 85.233(6)
_cell_angle_gamma                81.271(6)
_cell_formula_units_Z            2
_cell_length_a                   7.9063(6)
_cell_length_b                   11.1283(6)
_cell_length_c                   14.1644(8)
_cell_measurement_reflns_used    3369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8310
_cell_measurement_theta_min      2.8650
_cell_volume                     1222.68(14)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11636
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.898
_exptl_absorpt_coefficient_mu    0.948
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5584
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0206P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4733
_reflns_number_total             5584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02038a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7704924--7704929.cif.'
_cod_database_code               7704929
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O7B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O7B(0.5) H7BA(0.5) H7BB(0.5) O7A(0.5) H7AA(0.5) H7AB(0.5)
4.a Riding coordinates:
 N2(H2A)
4.b Free rotating group:
 O7B(H7BA,H7BB), O7A(H7AA,H7AB)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
  C24(H24), C25(H25)
;
_shelx_res_checksum              1062
_olex2_submission_special_instructions 'No special instructions were received'