Influence of electronic spin and spin-orbit coupling on decoherence in mononuclear transition metal complexes.
Graham, Michael J.; Zadrozny, Joseph M.; Shiddiq, Muhandis; Anderson, John S.; Fataftah, Majed S.; Hill, Stephen; Freedman, Danna E.; Journal of the American Chemical Society 136 (2014) 7623–7626; doi:10.1021/ja5037397

data_4121833
_publ_section_title
;
 Influence of electronic spin and spin-orbit coupling on decoherence in
 mononuclear transition metal complexes.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7623
_journal_page_last               7626
_journal_paper_doi               10.1021/ja5037397
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C6 Fe N6, 3(C24 H20 P), 2(H2 O), 5(H2 O)'
_chemical_formula_sum            'C78 H74 Fe N6 O7 P3'
_chemical_formula_weight         1356.22
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2014-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_cell_angle_alpha                76.828(2)
_cell_angle_beta                 84.688(2)
_cell_angle_gamma                73.539(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5029(4)
_cell_length_b                   15.7866(5)
_cell_length_c                   18.7568(6)
_cell_measurement_reflns_used    9200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.683
_cell_measurement_theta_min      2.459
_cell_volume                     3455.5(2)
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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      100.1
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            106543
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.796
_diffrn_reflns_theta_min         1.115
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0860 before and 0.0735 after correction.
The Ratio of minimum to maximum transmission is 0.9311.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         17899
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+3.4351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14211
_reflns_number_total             17899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5037397_si_001.cif
_cod_data_source_block           mjg55_0m
_cod_depositor_comments
'Adding full bibliography for 4121833--4121834.cif.'
_cod_database_code               4121833
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.923
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 1*[Sof(O3)]+1*[Sof(O3A)]+1*[Sof(O0AA)]=1 with esd of 0
 Sof(O5A)=1-FVAR(1)
 Sof(O5)=FVAR(1)
 Sof(O6A)=1-FVAR(2)
 Sof(O6)=FVAR(2)
 Sof(O2A)=1-FVAR(3)
 Sof(O2)=FVAR(3)
3.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47),
 C52(H52), C54(H54), C57(H57), C64(H64), C69(H69), C70(H70), C71(H71), C72(H72),
  C75(H75), C78(H78), C85(H85), C86(H86), C15(H15), C19(H19), C20(H20),
 C21(H21), C26(H26), C27(H27), C31(H31), C33(H33), C37(H37), C40(H40), C56(H56),
  C60(H60), C61(H61), C65(H65), C67(H67), C74(H74), C76(H76), C80(H80),
 C82(H82), C83(H83), C29(H29), C34(H34), C36(H36), C38(H38), C39(H39), C45(H45),
  C48(H48), C49(H49), C51(H51), C53(H53), C55(H55), C58(H58), C62(H62),
 C63(H63), C66(H66), C68(H68), C73(H73), C77(H77), C79(H79), C87(H87), C2(H2)
;
_shelx_res_checksum              1666
_shelx_hkl_checksum              9058
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'