Photo-oligomerization by shifting the coordination site in a luminescent coordination polymer.
Song, Wei-Chao; Geng, Chen-Chen; Li, Sheng-Yang; Liang, Ling; Wang, Xiu-Guang; Yang, En-Cui; Zhao, Xiao-Jun; Chemical communications (Cambridge, England) 57 (2021) 2148–2151; doi:10.1039/d0cc08021g

data_7127855
_publ_section_title
;
 Photo-oligomerization by shifting the coordination site in a luminescent
 coordination polymer.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2148
_journal_page_last               2151
_journal_paper_doi               10.1039/d0cc08021g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C26 H18 N4 O4 Zn'
_chemical_formula_sum            'C26 H18 N4 O4 Zn'
_chemical_formula_weight         515.81
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-21 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                89.079(4)
_cell_angle_beta                 76.966(4)
_cell_angle_gamma                76.522(4)
_cell_formula_units_Z            2
_cell_length_a                   8.2190(4)
_cell_length_b                   10.0622(5)
_cell_length_c                   13.9221(7)
_cell_measurement_reflns_used    2390
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.6870
_cell_measurement_theta_min      3.2230
_cell_volume                     1090.01(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        '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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -86.00 -61.00   1.00    2.96    --  -41.74 125.00 -90.00   25
  2  \w    -63.00  28.00   1.00    2.96    --  -41.74  57.00-150.00   91
  3  \w   -111.00 -15.00   1.00    2.96    --  -41.74 -57.00  60.00   96
  4  \w    -32.00  64.00   1.00    2.96    --   41.74 -38.00 -90.00   96
  5  \w     35.00  62.00   1.00    2.96    --   41.74-125.00  30.00   27
  6  \w    107.00 149.00   1.00   26.85    --  105.20  77.00-150.00   42
  7  \w    105.00 175.00   1.00   26.85    --  105.20  77.00   0.00   70
  8  \w     78.00 172.00   1.00   26.85    --  105.20  30.00 120.00   94
  9  \w     41.00 112.00   1.00   26.85    --  105.20-125.00 -60.00   71
 10  \w    104.00 174.00   1.00   26.85    --  105.20  77.00 -30.00   70
 11  \w    146.00 173.00   1.00   26.85    --  105.20 125.00-180.00   27
 12  \w     38.00 106.00   1.00   26.85    --  105.20 -94.00 -30.00   68
 13  \w    117.00 178.00   1.00   26.85    --  105.20  77.00  60.00   61
 14  \w    111.00 155.00   1.00   26.85    --  105.20 125.00 -90.00   44
 15  \w     51.00 112.00   1.00   26.85    --  105.20-125.00 150.00   61
 16  \w     51.00  96.00   1.00   26.85    --  105.20 -77.00 150.00   45
 17  \w     34.00 131.00   1.00   26.85    --  105.20 -45.00 -60.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0376924000
_diffrn_orient_matrix_UB_12      -0.1147583000
_diffrn_orient_matrix_UB_13      0.0699934000
_diffrn_orient_matrix_UB_21      0.0733203000
_diffrn_orient_matrix_UB_22      -0.1057362000
_diffrn_orient_matrix_UB_23      -0.0869270000
_diffrn_orient_matrix_UB_31      0.1799837000
_diffrn_orient_matrix_UB_32      -0.0217771000
_diffrn_orient_matrix_UB_33      0.0215542000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6957
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.261
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.047
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         3879
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0698
_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^)+(0.1028P)^2^+0.1760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2762
_reflns_number_total             3879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc08021g2.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'NONE' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127854--7127855.cif.
;
_cod_database_code               7127855
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.801
_shelx_estimated_absorpt_t_min   0.760
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C18B) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(N3A) \\sim Ueq, Uanis(C16A)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N4B) \\sim Ueq, Uanis(N3B)
\\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(N4A) \\sim Ueq,
Uanis(C15A) \\sim Ueq, Uanis(C16B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 C12, N3B, C17B, C16B, C18A, C15A, N4A, C14, C13, C5A, C10, C6A, C3A, C11, C9,
 C7A, N2A, C4A, C8, C12A, C8A, C2A, N1A, C7, C11A, C9A, C1A, C6, C10A, C5, C13A,
  C3, C14A, C4, N2, C15B, N1, C2, N4B, C16A, C1, C18B, N3A, C17A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: N3B(0.5) N4B(0.5) C15B(0.5) C18B(0.5) H18B(0.5) C17B(0.5)
 H17B(0.5) C16B(0.5) H16B(0.5) C6A(0.5) H6A(0.5) C5A(0.5) H5A(0.5) N1(0.5)
 N2(0.5) C14(0.5) H14(0.5) C13(0.5) H13(0.5) C7(0.5) C12(0.5) H12(0.5) C11(0.5)
 H11(0.5) C10(0.5) C9(0.5) H9(0.5) C8(0.5) H8(0.5) C6(0.5) H6(0.5) C5(0.5)
 H5(0.5) C3(0.5) C2(0.5) H2(0.5) C1(0.5) H1(0.5) C4(0.5) H4(0.5) N1A(0.5)
 N2A(0.5) C14A(0.5) H14A(0.5) C13A(0.5) H13A(0.5) C3A(0.5) C2A(0.5) H2A(0.5)
 C1A(0.5) H1A(0.5) C4A(0.5) H4A(0.5) C7A(0.5) C12A(0.5) H12A(0.5) C11A(0.5)
 H11A(0.5) C10A(0.5) C9A(0.5) H9A(0.5) C8A(0.5) H8A(0.5) C16A(0.5) H16A(0.5)
 C15A(0.5) N4A(0.5) N3A(0.5) C18A(0.5) H18A(0.5) C17A(0.5) H17A(0.5)
5.a Riding coordinates:
 C6A(H6A), C5A(H5A), C6(H6), C5(H5)
5.b Ternary CH refined with riding coordinates:
 C14(H14), C13(H13)
5.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C18B(H18B), C17B(H17B), C16B(H16B), C23(H23), C22(H22), C21(H21),
 C12(H12), C11(H11), C9(H9), C8(H8), C2(H2), C1(H1), C4(H4), C14A(H14A),
 C13A(H13A), C2A(H2A), C1A(H1A), C4A(H4A), C12A(H12A), C11A(H11A), C9A(H9A),
 C8A(H8A), C16A(H16A), C18A(H18A), C17A(H17A)
;
_shelx_res_checksum              77345
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.659
_oxdiff_exptl_absorpt_empirical_full_min 0.591