Long-lived Photoluminescence from an Eight-Coordinate Zirconium(IV) Complex with Four 2-(2’-Pyridyl)pyrrolide Ligands
Leary, Dylan C.; Martinez, Jordan C.; Ahkmedov, Novruz G.; Petersen, Jeffrey L.; Milsmann, Carsten; Chemical Communications  (2022) –; doi:10.1039/D2CC04912K

data_7130764
_publ_section_title
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 Long-lived Photoluminescence from an Eight-Coordinate Zirconium(IV)
 Complex with Four 2-(2&#x2019;-Pyridyl)pyrrolide Ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04912K
_journal_year                    2022
_chemical_formula_sum            'C36 H28 N8 Zr'
_chemical_formula_weight         663.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-09-05 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.228(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8714(10)
_cell_length_b                   10.2281(6)
_cell_length_c                   17.3048(11)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      35.0160
_cell_measurement_theta_min      3.1438
_cell_volume                     2881.3(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS D8 Venture fixed chi'
_diffrn_measurement_method       'omega scan, PHOTON 100 CMOS'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37805
_diffrn_reflns_theta_full        35.07
_diffrn_reflns_theta_max         35.07
_diffrn_reflns_theta_min         3.14
_diffrn_source_type              'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'intense yellow'
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1360
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.478
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.532
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         6356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+3.3250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                5707
_reflns_number_total             6356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04912k2.cif
_cod_data_source_block           cm263cms
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7130764
_shelx_res_checksum              66884
_shelx_hkl_checksum              50170