Isolated zirconium centres captured from aqueous solution: the structure of zirconium mandelate revealed from NMR crystallography.
Crosland, James M.; Corlett, Emily K.; Scapens, Dave; Guillou, Nathalie; Brown, Steven P.; Walton, Richard I.; Chemical communications (Cambridge, England) 56 (2020) 10159–10162; doi:10.1039/d0cc03647a

data_7126999
_publ_section_title
;
 Isolated zirconium centres captured from aqueous solution: the structure
 of zirconium mandelate revealed from NMR crystallography.
;
_journal_issue                   70
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10159
_journal_page_last               10162
_journal_paper_doi               10.1039/d0cc03647a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C32 H28 O12 Zr'
_chemical_formula_weight         695.78
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 c 1'
_audit_update_record
;
2020-05-20 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.885(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.0775(7)
_cell_length_b                   5.63423(10)
_cell_length_c                   16.9860(4)
_cell_measurement_temperature    293
_cell_volume                     1482.62(8)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  TOPAS
_computing_structure_solution    'EXPO + TOPAS'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'mythen detector'
_diffrn_radiation_monochromator  'Si(111) double monochromator'
_diffrn_radiation_type           'X-ray synchrotron'
_diffrn_radiation_wavelength     0.82445
_diffrn_source                   Synchrotron
_exptl_crystal_colour            Colourless
_exptl_crystal_description       polycristaline
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        92.112
_pd_meas_2theta_range_min        2.084
_pd_proc_2theta_range_inc        0.004
_pd_proc_2theta_range_max        50.000
_pd_proc_2theta_range_min        2.0000
_pd_proc_ls_background_function  'Chebychev polynomial and two additional peaks'
_pd_proc_ls_profile_function
'Thompson-Cox-Hastings pseudo-Voigt function + Stephens model'
_pd_proc_ls_prof_R_factor        0.035
_pd_proc_ls_prof_wR_factor       0.049
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   16.95
_refine_ls_number_reflns         1720
_refine_ls_number_restraints     11
_refine_ls_R_I_factor            0.017
_cod_data_source_file            d0cc03647a2.cif
_cod_data_source_block           Zr-Mandelate
_cod_depositor_comments          'Adding full bibliography for 7126999.cif.'
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7126999
_refine_ls_number_structural_parameters 39
_refine_ls_number_profile_parameters 23