Qubit Control Limited by Spin-Lattice Relaxation in a Nuclear Spin-Free Iron(III) Complex.
Zadrozny, Joseph M.; Freedman, Danna E.; Inorganic chemistry 54 (2015) 12027–12031; doi:10.1021/acs.inorgchem.5b02429

data_4346953
_publ_section_title
;
 Qubit Control Limited by Spin-Lattice Relaxation in a Nuclear Spin-Free
 Iron(III) Complex.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12027
_journal_page_last               12031
_journal_paper_doi               10.1021/acs.inorgchem.5b02429
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C15 Ga O15, 3(C24 H20 P), 2(C H4 O)'
_chemical_formula_sum            'C89 H68 Ga O17 P3'
_chemical_formula_weight         1572.06
_chemical_name_common            (Ph4P)3[Ga(C5O5)3]
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2015-09-24
_audit_creation_method
;
Olex2 1.2
(compiled Jan 19 2015 12:28:14 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.033(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6901(12)
_cell_length_b                   18.1961(17)
_cell_length_c                   32.254(3)
_cell_measurement_temperature    100
_cell_volume                     7447.8(12)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  prospector
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            62102
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        65.429
_diffrn_reflns_theta_max         65.428
_diffrn_reflns_theta_min         2.788
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    1.721
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         12630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0455P)^2^+5.7871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12280
_reflns_number_total             12630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02429_si_002.cif
_cod_data_source_block           Compound2
_cod_database_code               4346953
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Others
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(O17)=Sof(H17A)=1-FVAR(1)
 Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=Sof(O18)=Sof(H18)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C20(H20), C24(H24), C31(H31), C35(H35), C47(H47), C56(H56),
 C58(H58), C63(H63), C64(H64), C65(H65), C72(H72), C77(H77), C83(H83), C85(H85),
  C91(H91), C94(H94), C100(H100), C102(H102), C105(H105), C37(H37), C41(H41),
 C43(H43), C44(H44), C51(H51), C52(H52), C59(H59), C60(H60), C62(H62), C66(H66),
  C67(H67), C79(H79), C86(H86), C87(H87), C90(H90), C95(H95), C97(H97),
 C99(H99), C103(H103), C104(H104), C23(H23), C25(H25), C45(H45), C50(H50),
 C53(H53), C54(H54), C68(H68), C69(H69), C74(H74), C75(H75), C78(H78), C80(H80),
  C81(H81), C82(H82), C84(H84), C88(H88), C92(H92), C93(H93), C96(H96),
 C101(H101)
3.b Idealised Me refined as rotating group:
 C1(H1AA,H1AB,H1AC), C1(H1BD,H1BE,H1BF), C4(H4A,H4B,H4C)
3.c Idealised tetrahedral OH refined as rotating group:
 O16(H16), O17(H17A), O18(H18)
;
_shelx_res_checksum              94227
_shelx_hkl_checksum              79062
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'