Never a dull moment with praseodymium metal
Guo, Zhifang; Deacon, Glen B.; Junk, Peter Courtney; Dalton Transactions  (2023) –; doi:10.1039/D3DT00534H

data_7712676
_publ_section_title
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 Never a dull moment with praseodymium metal
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00534H
_journal_year                    2023
_chemical_formula_moiety         'C31 H36 F4 N2, 0.5(C4 H8 O)'
_chemical_formula_sum            'C33 H40 F4 N2 O0.5'
_chemical_formula_weight         548.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-08-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-02-19 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.09(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.020(2)
_cell_length_b                   19.180(4)
_cell_length_c                   14.340(3)
_cell_measurement_reflns_used    5111
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     3007.8(11)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            69721
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.782
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5111
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0783P)^2^+1.1176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4552
_reflns_number_total             5111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00534h2.cif
_cod_data_source_block           p21n
_cod_original_formula_sum        'C33 H40 F4 N2 O0.50'
_cod_database_code               7712676
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.991
_olex2_refinement_description
;
1. Others
 Fixed Sof: O1(0.5) C32(0.5) H32A(0.5) H32B(0.5) C33(0.5) H33A(0.5) H33B(0.5)
 C34(0.5) H34A(0.5) H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5)
 Fixed Uiso: H13(0.033) H16(0.04) H7(0.042) H6(0.043) H20(0.04) H23(0.039)
 H18(0.042) H3(0.04) H29(0.044) H5(0.04) H17(0.044) H10(0.043) H2A(0.063)
 H2B(0.063) H2C(0.063) H1A(0.063) H1B(0.063) H1C(0.063) H24A(0.065) H24B(0.065)
 H24C(0.065) H25A(0.07) H25B(0.07) H25C(0.07) H22A(0.074) H22B(0.074)
 H22C(0.074) H11A(0.085) H11B(0.085) H11C(0.085) H21A(0.084) H21B(0.084)
 H21C(0.084) H12A(0.085) H12B(0.085) H12C(0.085) H32A(0.174) H32B(0.174)
 H33A(0.16) H33B(0.16) H34A(0.127) H34B(0.127) H35A(0.154) H35B(0.154)
 Fixed X: H13(0.664592) H16(1.100865) H7(0.230715) H6(0.175648) H20(0.801726)
 H23(0.743703) H18(1.052616) H3(0.522796) H29(0.395641) H5(0.287171)
 H17(1.176603) H10(0.483648) H2A(0.336072) H2B(0.43227) H2C(0.329094)
 H1A(0.61162) H1B(0.600885) H1C(0.505287) H24A(0.968624) H24B(0.83816)
 H24C(0.900774) H25A(0.75819) H25B(0.7612) H25C(0.885092) H22A(0.990338)
 H22B(0.925412) H22C(1.038562) H11A(0.381474) H11B(0.487914) H11C(0.513287)
 H21A(0.913781) H21B(0.809157) H21C(0.779113) H12A(0.287573) H12B(0.347029)
 H12C(0.242964) H32A(0.45079) H32B(0.371515) H33A(0.381354) H33B(0.307185)
 H34A(0.506856) H34B(0.509058) H35A(0.612477) H35B(0.679909)
 Fixed Y: H13(0.707194) H16(0.823048) H7(0.584523) H6(0.671818) H20(0.847365)
 H23(0.607515) H18(0.621381) H3(0.827433) H29(0.740779) H5(0.774544)
 H17(0.719381) H10(0.594122) H2A(0.88478) H2B(0.929167) H2C(0.884501)
 H1A(0.783851) H1B(0.86694) H1C(0.818798) H24A(0.531351) H24B(0.501191)
 H24C(0.562118) H25A(0.601841) H25B(0.524264) H25C(0.560612) H22A(0.863764)
 H22B(0.936396) H22C(0.910114) H11A(0.495761) H11B(0.479773) H11C(0.530743)
 H21A(0.913383) H21B(0.948515) H21C(0.880747) H12A(0.596761) H12B(0.52066)
 H12C(0.536554) H32A(1.035445) H32B(0.966431) H33A(0.999713) H33B(1.056205)
 H34A(1.08022) H34B(1.10982) H35A(1.015277) H35B(1.038457)
 Fixed Z: H13(0.295793) H16(0.405409) H7(0.213401) H6(0.103858) H20(0.473153)
 H23(0.384702) H18(0.33257) H3(0.288856) H29(0.706838) H5(0.106908)
 H17(0.350991) H10(0.398432) H2A(0.153775) H2B(0.222459) H2C(0.264585)
 H1A(0.158793) H1B(0.151709) H1C(0.087935) H24A(0.41225) H24B(0.430348)
 H24C(0.495728) H25A(0.223615) H25B(0.264924) H25C(0.242549) H22A(0.570911)
 H22B(0.540982) H22C(0.490286) H11A(0.260968) H11B(0.344598) H11C(0.260792)
 H21A(0.326744) H21B(0.379118) H21C(0.315329) H12A(0.449838) H12B(0.46163)
 H12C(0.376239) H32A(0.367033) H32B(0.378358) H33A(0.54086) H33B(0.467596)
 H34A(0.408458) H34B(0.513295) H35A(0.574035) H35B(0.484334)
;
_shelx_res_checksum              96238
_shelx_hkl_checksum              68655
_olex2_submission_special_instructions 'No special instructions were received'