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_7133260
_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                 92.206(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8902(1)
_cell_length_b                   23.5724(4)
_cell_length_c                   20.3308(4)
_cell_measurement_reflns_used    27099
_cell_measurement_temperature    114.98(15)
_cell_measurement_theta_max      26.4440
_cell_measurement_theta_min      1.9960
_cell_volume                     3778.54(11)
_computing_cell_refinement       'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.91a 64-bit (release 29-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      115.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9995
_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   20.27    --   20.00  54.00 166.73  368
  2  \w    -74.00 110.00   0.50   20.27    --   20.00  54.00  30.00  368
  3  \w    -74.00 110.00   0.50   20.27    --   20.00  54.00  30.00  368
  4  \w    -74.00 110.00   0.50   20.27    --   20.00  54.00 -95.55  368
  5  \w    -74.00 110.00   0.50   20.27    --   20.00  54.00 -95.55  368
  6  \w    -74.00   1.00   0.50   20.27    --   20.00  54.00 100.54  150
  7  \w     72.00 104.00   0.50   20.27    --   20.00  54.00 100.54   64
  8  \w    -71.00  86.00   0.50   20.27    --   20.00  54.00 -27.56  314
  9  \w    -74.00 108.00   0.50   20.27    --   20.00  54.00-151.91  364
 10  \w    -72.00  57.00   0.50   20.27    --   20.00  54.00 -64.06  258
 11  \w     85.00 110.00   0.50   20.27    --   20.00  54.00 -64.06   50
 12  \w    -71.00  91.00   0.50   20.27    --   20.00  54.00  60.00  324
 13  \w    -74.00  78.00   0.50   20.27    --   20.00  54.00 159.14  304
 14  \w    -65.00 -50.00   0.50   20.27    --   20.00  54.00-180.00   30
;
_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  0.0811
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9995
_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            128060
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9995
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.91a (Rigaku Oxford Diffraction, 2023)
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    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             1666.382
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.5384
_refine_diff_density_min         -0.5909
_refine_diff_density_rms         0.1144
_refine_ls_d_res_high            0.7570
_refine_ls_d_res_low             7.8844
_refine_ls_goodness_of_fit_ref   1.0696
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    100
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9132
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.0607
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+3.4204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0871
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              31
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                7325
_reflns_number_total             9132
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4cc01593b2.cif
_cod_data_source_block           1-Form-III_LT
_cod_depositor_comments
'Adding full bibliography for 7133256--7133260.cif.'
_cod_database_code               7133260
_olex2_refinement_description
;
1. Shared sites
{C1, C1a}
{H1a, H1}
;
_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
;