Polymorph driven diversification of photosalient responses in a zinc(II) coordination complex.
Pham-Tran, Victoria N P; Moffat, James G. D.; Marczenko, Katherine M.; Chemical communications (Cambridge, England) 60 (2024) 7890–7893; doi:10.1039/d4cc01593b

data_7133258
_publ_section_title
;
 Polymorph driven diversification of photosalient responses in a zinc(II)
 coordination complex.
;
_journal_issue                   61
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7890
_journal_page_last               7893
_journal_paper_doi               10.1039/d4cc01593b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C48 H36 N2 O6 Zn'
_chemical_formula_sum            'C48 H36 N2 O6 Zn'
_chemical_formula_weight         802.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-09 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.988(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8927(3)
_cell_length_b                   23.5873(7)
_cell_length_c                   20.5265(6)
_cell_measurement_reflns_used    8433
_cell_measurement_temperature    293.1(5)
_cell_measurement_theta_max      25.7230
_cell_measurement_theta_min      1.8340
_cell_volume                     3819.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.1(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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     79.00 107.00   0.50   25.00    --   20.00  54.00-150.00   56
  2  \w    -58.00 109.00   0.50   25.00    --   20.00  54.00   0.00  334
  3  \w    -74.00  63.00   0.50   25.00    --   20.00  54.00  90.00  274
  4  \w    -18.00   7.00   0.50   25.00    --   20.00  54.00 -90.00   50
  5  \w     49.00  95.00   0.50   25.00    --   20.00  54.00 -90.00   92
  6  \w    -58.00 -33.00   0.50   25.00    --   20.00  54.00-180.00   50
  7  \w     -4.00  23.00   0.50   25.00    --   20.00  54.00-180.00   54
  8  \w     77.00 102.00   0.50   25.00    --   20.00  54.00-180.00   50
  9  \w    -63.00 -38.00   0.50   25.00    --   20.00  54.00-150.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0864702000
_diffrn_orient_matrix_UB_12      0.0055911000
_diffrn_orient_matrix_UB_13      0.0057297000
_diffrn_orient_matrix_UB_21      0.0064793000
_diffrn_orient_matrix_UB_22      0.0264167000
_diffrn_orient_matrix_UB_23      -0.0162727000
_diffrn_orient_matrix_UB_31      -0.0236199000
_diffrn_orient_matrix_UB_32      -0.0132521000
_diffrn_orient_matrix_UB_33      -0.0299768000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28141
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_min         1.985
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         7780
_refine_ls_number_restraints     564
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0306P)^2^+1.8074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6127
_reflns_number_total             7780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc01593b2.cif
_cod_data_source_block           1-form-iii
_cod_depositor_comments
'Adding full bibliography for 7133256--7133260.cif.'
_cod_database_code               7133258
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         ZnC30H30N2O6
_chemical_oxdiff_usercomment     'VPT-i-25 take 2'
_shelx_estimated_absorpt_t_max   0.917
_shelx_estimated_absorpt_t_min   0.734
_olex2_refinement_description
;
1. Restrained distances
 Zn1-N2 \\sim Zn1-N2A
 with sigma of 0.02
 N2-C18 \\sim N2A-C18A
 with sigma of 0.02
 N2-C22 \\sim N2A-C22A
 with sigma of 0.02
 C34-C33 \\sim C34A-C33A
 with sigma of 0.02
 C34-C25 \\sim C34A-C25A
 with sigma of 0.02
 C34-C29 \\sim C34A-C29A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C21-C20 \\sim C21A-C20A
 with sigma of 0.02
 C33-C32 \\sim C33A-C32A
 with sigma of 0.02
 C25-C24 \\sim C25A-C24A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C20-C23 \\sim C20A-C23A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C29-C28 \\sim C29A-C28A
 with sigma of 0.02
 C32-C31 \\sim C32A-C31A
 with sigma of 0.02
 C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 Zn1-C18 \\sim Zn1-C18A
 with sigma of 0.02
 Zn1-C22 \\sim Zn1-C22A
 with sigma of 0.02
 N2-C21 \\sim N2A-C21A
 with sigma of 0.02
 N2-C19 \\sim N2A-C19A
 with sigma of 0.02
 C34-C32 \\sim C34A-C32A
 with sigma of 0.02
 C34-C24 \\sim C34A-C24A
 with sigma of 0.02
 C34-C26 \\sim C34A-C26A
 with sigma of 0.02
 C34-C30 \\sim C34A-C30A
 with sigma of 0.02
 C34-C28 \\sim C34A-C28A
 with sigma of 0.02
 C18-C22 \\sim C18A-C22A
 with sigma of 0.02
 C18-C20 \\sim C18A-C20A
 with sigma of 0.02
 C21-C19 \\sim C21A-C19A
 with sigma of 0.02
 C21-C23 \\sim C21A-C23A
 with sigma of 0.02
 C33-C25 \\sim C33A-C25A
 with sigma of 0.02
 C33-C29 \\sim C33A-C29A
 with sigma of 0.02
 C33-C31 \\sim C33A-C31A
 with sigma of 0.02
 C22-C20 \\sim C22A-C20A
 with sigma of 0.02
 C25-C29 \\sim C25A-C29A
 with sigma of 0.02
 C25-C23 \\sim C25A-C23A
 with sigma of 0.02
 C25-C27 \\sim C25A-C27A
 with sigma of 0.02
 C19-C23 \\sim C19A-C23A
 with sigma of 0.02
 C20-C24 \\sim C20A-C24A
 with sigma of 0.02
 C29-C31 \\sim C29A-C31A
 with sigma of 0.02
 C29-C27 \\sim C29A-C27A
 with sigma of 0.02
 C32-C30 \\sim C32A-C30A
 with sigma of 0.02
 C24-C26 \\sim C24A-C26A
 with sigma of 0.02
 C26-C28 \\sim C26A-C28A
 with sigma of 0.02
 C30-C28 \\sim C30A-C28A
 with sigma of 0.02
2. Restrained planarity
 N2A, C22A, C21A, C20A, C19A, C18A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N2A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(H21A)=Sof(C20A)=Sof(C19A)=
 Sof(H19A)=Sof(C18A)=Sof(H18A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=
 Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=
 Sof(C33A)=Sof(H33A)=Sof(C34A)=1-FVAR(1)
 Sof(N2)=Sof(C34)=Sof(C18)=Sof(H18)=Sof(C21)=Sof(H21)=Sof(C33)=Sof(H33)=
 Sof(C22)=Sof(H22)=Sof(C25)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C29)=Sof(C32)=
 Sof(H32)=Sof(C24)=Sof(H24)=Sof(C26)=Sof(H26)=Sof(C30)=Sof(H30)=Sof(C31)=
 Sof(H31)=Sof(C23)=Sof(H23)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C23A(H23A), C24A(H24A)
6.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C4(H4), C38(H38), C41(H41), C48(H48), C5(H5), C40(H40), C44(H44),
 C6(H6A), C18(H18), C21(H21), C33(H33), C22(H22), C7(H7), C47(H47), C19(H19),
 C9(H9), C16(H16), C11(H11), C32(H32), C45(H45), C24(H24), C10(H10), C26(H26),
 C1(H1), C2(H2), C30(H30), C13(H13), C31(H31), C23(H23), C15(H15), C27(H27),
 C14(H14), C28(H28), C22A(H22A), C21A(H21A), C19A(H19A), C18A(H18A), C26A(H26A),
  C27A(H27A), C28A(H28A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A)
6.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6)
;
_shelx_res_checksum              12661
_shelx_hkl_checksum              22750
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.148
_oxdiff_exptl_absorpt_empirical_full_min 0.919