Toward molecular rotors: tetra-N-heterocyclic carbene Ag(i)-halide cubane-type clusters.
Clark, Wesley D.; Tyson, Ginger E.; Hollis, T. Keith; Valle, Henry U.; Valente, Edward J.; Oliver, Allen G.; Dukes, Matthew P.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 7338–7344; doi:10.1039/c3dt32862g

data_7021196
_publ_section_title
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 Toward molecular rotors: tetra-N-heterocyclic carbene Ag(i)-halide
 cubane-type clusters.
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_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7338
_journal_page_last               7344
_journal_paper_doi               10.1039/c3dt32862g
_journal_volume                  42
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C36 H46 Ag4 Br4 N12'
_chemical_formula_sum            'C36 H46 Ag4 Br4 N12'
_chemical_formula_weight         1397.97
_chemical_name_systematic
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?
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_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P -2n 2a'
_space_group_name_H-M_alt        'P 21 c n'
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-11-23
_audit_creation_method
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Olex2 1.2
(compiled Nov 5 2012 18:22:26, GUI svn.r4372)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1580(4)
_cell_length_b                   16.9023(4)
_cell_length_c                   17.5083(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4781.6(2)
_computing_molecular_graphics
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
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_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40231
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         69.49
_diffrn_reflns_theta_min         3.63
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    17.178
_exptl_absorpt_correction_T_max  0.4255
_exptl_absorpt_correction_T_min  0.1480
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7437
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          1.917
_refine_ls_shift/su_mean         0.048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.2670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                6076
_reflns_number_total             7437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32862g.txt
_cod_data_source_block           mpd_1_202_0m
_cod_database_code               7021196
_olex2_refinement_description
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1. Others
Fixed Uiso: H17A(0.105) H17B(0.105) H18(0.201) H19(0.359) H20A(0.385)
H20B(0.385) H20C(0.385) H21A(0.107) H21B(0.107) H22A(0.168) H22B(0.168)
H23A(0.295) H23B(0.295) H24A(0.367) H24B(0.367) H24C(0.367) H17C(0.142)
H17D(0.142) H18A(0.258) H18B(0.258) H19A(0.411) H19B(0.411) H20D(0.716)
H20E(0.716) H20F(0.716) H21C(0.111) H21D(0.111) H22C(0.142) H22D(0.142)
H23C(0.234) H23D(0.234) H24D(0.476) H24E(0.476) H24F(0.476) H3(0.137)
H7(0.081) H9(0.141) H10(0.26) H11(0.17) H14(0.174) H3'(0.137) H7'(0.086)
H9'(0.125) H10'(0.144) H11'(0.134) H14'(0.159)
Fixed X: H17A(0.3766) H17B(0.299) H18(0.3831) H19(0.446) H20A(0.5498)
H20B(0.4937) H20C(0.472) H21A(0.3011) H21B(0.3758) H22A(0.4154) H22B(0.3423)
H23A(0.4031) H23B(0.4555) H24A(0.5474) H24B(0.5274) H24C(0.4908) H17C(-0.1098)
H17D(-0.156) H18A(-0.221) H18B(-0.2667) H19A(-0.2785) H19B(-0.2301) H20D(-
0.3415) H20E(-0.3482) H20F(-0.3874) H21C(-0.1901) H21D(-0.1177) H22C(-0.2673)
H22D(-0.1946) H23C(-0.2797) H23D(-0.2113) H24D(-0.3157) H24E(-0.3083) H24F(-
0.3715) H3(0.373) H7(0.0786) H9(-0.0052) H10(0.1033) H11(0.2038) H14(-0.2012)
H3'(-0.1801) H7'(0.0856) H9'(0.1403) H10'(0.0287) H11'(-0.0611) H14'(0.3621)
Fixed Y: H17A(0.7613) H17B(0.8173) H18(0.918) H19(0.8226) H20A(0.9195)
H20B(0.9481) H20C(0.9759) H21A(1.1817) H21B(1.2376) H22A(1.1064) H22B(1.0856)
H23A(1.1372) H23B(1.1969) H24A(1.1102) H24B(1.105) H24C(1.04) H17C(0.9078)
H17D(0.8979) H18A(0.9811) H18B(0.9749) H19A(0.8409) H19B(0.8454) H20D(0.9401)
H20E(0.8475) H20F(0.8825) H21C(1.044) H21D(1.06) H22C(0.9809) H22D(0.9953)
H23C(1.1192) H23D(1.1308) H24D(1.045) H24E(1.1391) H24F(1.1015) H3(0.6769)
H7(0.8298) H9(0.7453) H10(0.659) H11(0.6614) H14(0.8937) H3'(1.0323)
H7'(1.1359) H9'(1.3594) H10'(1.3583) H11'(1.252) H14'(1.3109)
Fixed Z: H17A(0.7047) H17B(0.6878) H18(0.7206) H19(0.8446) H20A(0.8041)
H20B(0.8741) H20C(0.7891) H21A(0.8111) H21B(0.7846) H22A(0.7843) H22B(0.7264)
H23A(0.6308) H23B(0.6817) H24A(0.7052) H24B(0.6158) H24C(0.673) H17C(0.5869)
H17D(0.5064) H18A(0.6339) H18B(0.5531) H19A(0.5673) H19B(0.647) H20D(0.6724)
H20E(0.6904) H20F(0.6136) H21C(1.0115) H21D(0.951) H22C(0.918) H22D(0.8574)
H23C(0.9326) H23D(0.8677) H24D(0.8028) H24E(0.7948) H24F(0.8551) H3(0.8236)
H7(0.8955) H9(1.0945) H10(1.0985) H11(1.0039) H14(1.0635) H3'(0.4259)
H7'(0.5988) H9'(0.5349) H10'(0.4551) H11'(0.448) H14'(0.6611)
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