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_7133256
_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         802.226
_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'
_symmetry_Int_Tables_number      14
_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                 90.281(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9091(2)
_cell_length_b                   23.3932(6)
_cell_length_c                   20.4994(5)
_cell_measurement_reflns_used    12974
_cell_measurement_temperature    115.0(2)
_cell_measurement_theta_max      26.6050
_cell_measurement_theta_min      2.0200
_cell_volume                     3792.74(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      115.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9996
_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    -74.00 110.00   0.50   25.00    --   20.00  54.00 120.00  368
  2  \w    -74.00 110.00   0.50   25.00    --   20.00  54.00 120.00  368
  3  \w    -74.00 110.00   0.50   25.00    --   20.00  54.00 -60.00  368
  4  \w    -74.00 110.00   0.50   25.00    --   20.00  54.00-150.00  368
  5  \w    -74.00  56.00   0.50   25.00    --   20.00  54.00  60.00  260
  6  \w    -34.00  11.00   0.50   25.00    --   20.00  54.00  60.00   90
  7  \w     72.00 105.00   0.50   25.00    --   20.00  54.00  60.00   66
  8  \w    -25.00   1.00   0.50   25.00    --   20.00  54.00-120.00   52
  9  \w    -72.00 -46.00   0.50   25.00    --   20.00  54.00  90.00   52
 10  \w    -18.00  74.00   0.50   25.00    --   20.00  54.00-180.00  184
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            75193
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9996
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             1666.382
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.6641
_refine_diff_density_min         -0.8538
_refine_diff_density_rms         0.1660
_refine_ls_d_res_high            0.7570
_refine_ls_d_res_low             10.2496
_refine_ls_goodness_of_fit_ref   1.0619
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0619
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+3.3466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0917
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                6604
_reflns_number_total             9157
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4cc01593b2.cif
_cod_data_source_block           Compound2_LT
_cod_depositor_comments
'Adding full bibliography for 7133256--7133260.cif.'
_cod_database_code               7133256
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C24(H24), C23(H23)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C40(H40), C41(H41), C19(H19), C44(H44), C37(H37), C1(H1), C18(H18),
 C38(H38), C9(H9), C5(H5), C33(H33), C48(H48), C21(H21), C4(H4), C6(H6a),
 C32(H32), C16(H16), C26(H26), C7(H7), C10(H10), C22(H22), C14(H14), C13(H13),
 C45(H45), C11(H11), C47(H47), C15(H15), C27(H27), C31(H31), C30(H30), C28(H28)
1.c Idealised tetrahedral OH refined as rotating group:
 O6(H6), O3(H3)
;
_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
;