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_7133259
_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                 91.544(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8858(2)
_cell_length_b                   23.5060(7)
_cell_length_c                   20.4093(7)
_cell_measurement_reflns_used    10019
_cell_measurement_temperature    115.0(2)
_cell_measurement_theta_max      23.2740
_cell_measurement_theta_min      1.9940
_cell_volume                     3781.8(2)
_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 0.9994
_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   45.00    --   20.00  54.00 146.98  368
  2  \w    -70.00  20.00   0.50   45.00    --   20.00  54.00 131.08  180
  3  \w    -70.00  20.00   0.50   45.00    --   20.00  54.00 131.08  180
  4  \w     55.00  81.00   0.50   45.00    --   20.00  54.00 131.08   52
  5  \w    -28.00  70.00   0.50   45.00    --   20.00  54.00  41.19  196
  6  \w     74.00 110.00   0.50   45.00    --   20.00  54.00  41.19   72
  7  \w    -73.00 -33.00   0.50   45.00    --   20.00  54.00  18.15   80
  8  \w    -28.00 109.00   0.50   45.00    --   20.00  54.00  18.15  274
  9  \w    -74.00 108.00   0.50   45.00    --   20.00  54.00  90.00  364
 10  \w    -73.00 -48.00   0.50   45.00    --   20.00  54.00 112.20   50
 11  \w     31.00  69.00   0.50   45.00    --   20.00  54.00 112.20   76
 12  \w    -73.00 -39.00   0.50   45.00    --   20.00  54.00  60.00   68
 13  \w     -7.00  28.00   0.50   45.00    --   20.00  54.00  60.00   70
 14  \w    -68.00 -52.00   0.50   45.00    --   20.00  54.00 146.98   32
;
_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  0.1355
_diffrn_reflns_av_unetI/netI     0.1879
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67982
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9994
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.966
_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    1.409
_exptl_crystal_description       plate
_exptl_crystal_F_000             1666.382
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.051
_refine_diff_density_max         1.3069
_refine_diff_density_min         -1.2134
_refine_diff_density_rms         0.2308
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             10.2009
_refine_ls_goodness_of_fit_ref   1.1394
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    99
_refine_ls_number_parameters     652
_refine_ls_number_reflns         6668
_refine_ls_number_restraints     377
_refine_ls_restrained_S_all      1.1053
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+17.9173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1473
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                4751
_reflns_number_total             6668
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4cc01593b2.cif
_cod_data_source_block           1-Form-III_prime_LT
_cod_depositor_comments
'Adding full bibliography for 7133256--7133260.cif.'
_cod_database_code               7133259
_olex2_refinement_description
;
;
_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
;