A mononuclear transition metal single-molecule magnet in a nuclear spin-free ligand environment.
Fataftah, Majed S.; Zadrozny, Joseph M.; Rogers, Dylan M.; Freedman, Danna E.; Inorganic chemistry 53 (2014) 10716–10721; doi:10.1021/ic501906z

data_4341098
_publ_section_title
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 A mononuclear transition metal single-molecule magnet in a nuclear
 spin-free ligand environment.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10716
_journal_page_last               10721
_journal_paper_doi               10.1021/ic501906z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C6 S10 Zn, 2(C24 H20 P), C2 H3 N'
_chemical_formula_sum            'C56 H43 N P2 S10 Zn'
_chemical_formula_weight         1177.86
_chemical_name_common            (Ph4P)2[Zn(dmit)2](MeCN)
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-08-05
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                64.712(2)
_cell_angle_beta                 78.433(2)
_cell_angle_gamma                77.777(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5492(4)
_cell_length_b                   16.9460(8)
_cell_length_c                   19.1660(9)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.134
_cell_measurement_theta_min      2.200
_cell_volume                     2719.3(2)
_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      100.01
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0626
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37568
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         1.18
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0897 before and 0.0761 after correction.
The Ratio of minimum to maximum transmission is 0.9299.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1211.9
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         10626
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+1.6716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                9300
_reflns_number_total             10626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501906z_si_003.cif
_cod_data_source_block           jz22_0m
_cod_depositor_comments
'Adding full bibliography for 4341097--4341098.cif.'
_cod_database_code               4341098
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H32(0.027) H26(0.02) H44(0.024) H14(0.024) H18(0.023) H47(0.023)
 H53(0.027) H50(0.021) H46(0.025) H12(0.02) H30(0.022) H8(0.03) H24(0.027)
 H17(0.03) H10(0.03) H54(0.024) H27(0.024) H45(0.026) H29(0.027) H23(0.033)
 H48(0.023) H22(0.033) H42(0.026) H21(0.034) H51(0.024) H20(0.03) H15(0.03)
 H52(0.026) H34(0.04) H38(0.031) H28(0.025) H9(0.034) H40(0.03) H11(0.027)
 H16(0.032) H36(0.03) H35(0.038) H41(0.032) H39(0.035) H33(0.036) H55A(0.038)
 H55B(0.038) H55C(0.038) H57A(0.073) H57B(0.073) H57C(0.073) H59A(0.038)
 H59B(0.038) H59C(0.038)
 Fixed X: H32(0.3218) H26(0.5802) H44(0.1219) H14(0.4016) H18(0.805)
 H47(0.5801) H53(0.7298) H50(0.4047) H46(0.391) H12(0.314) H30(0.6466)
 H8(0.3546) H24(0.805) H17(0.8666) H10(-0.0386) H54(0.5209) H27(0.6453)
 H45(0.1624) H29(0.7177) H23(0.9238) H48(0.542) H22(0.823) H42(0.129)
 H21(0.6029) H51(0.6147) H20(0.483) H15(0.4631) H52(0.7764) H34(-0.0798)
 H38(0.2311) H28(0.7176) H9(0.1054) H40(-0.0007) H11(0.0641) H16(0.6956) H36(-
 0.0149) H35(-0.1696) H41(0.0104) H39(0.1088) H33(0.1662) H55A(1.1095)
 H55B(0.9396) H55C(1.0126) H57A(0.905) H57B(1.0211) H57C(1.0732) H59A(0.9291)
 H59B(0.9978) H59C(1.0996)
 Fixed Y: H32(0.3195) H26(0.1999) H44(0.2119) H14(0.2744) H18(0.1918)
 H47(0.0749) H53(0.4337) H50(0.4556) H46(-0.0074) H12(0.1591) H30(-0.0546)
 H8(0.0899) H24(0.0941) H17(0.3329) H10(0.1779) H54(0.368) H27(0.153) H45(0.06)
 H29(-0.1) H23(-0.0172) H48(0.2269) H22(-0.1457) H42(0.2852) H21(-0.1634)
 H51(0.5227) H20(-0.0528) H15(0.416) H52(0.511) H34(0.3757) H38(0.5225)
 H28(0.0037) H9(0.1235) H40(0.5033) H11(0.1922) H16(0.4438) H36(0.4188)
 H35(0.423) H41(0.3521) H39(0.5886) H33(0.3283) H55A(0.1328) H55B(0.1522)
 H55C(0.0551) H57A(0.1692) H57B(0.0829) H57C(0.1743) H59A(0.195) H59B(0.0957)
 H59C(0.1709)
 Fixed Z: H32(0.0252) H26(0.4801) H44(-0.0506) H14(0.6535) H18(0.5698) H47(-
 0.1118) H53(-0.285) H50(-0.0735) H46(-0.0497) H12(0.5589) H30(0.6356)
 H8(0.7851) H24(0.7114) H17(0.5304) H10(0.7109) H54(-0.2471) H27(0.3785) H45(-
 0.0183) H29(0.5331) H23(0.8121) H48(-0.1438) H22(0.8902) H42(-0.2048)
 H21(0.8679) H51(-0.1138) H20(0.7668) H15(0.6097) H52(-0.218) H34(0.1247) H38(-
 0.244) H28(0.4049) H9(0.811) H40(-0.3896) H11(0.5857) H16(0.5513) H36(-0.1031)
 H35(0.0068) H41(-0.3155) H39(-0.3534) H33(0.1333) H55A(0.3218) H55B(0.3164)
 H55C(0.3675) H57A(0.3391) H57B(0.3497) H57C(0.3312) H59A(0.2909) H59B(0.3391)
 H59C(0.2945)
;