#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:14:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180174 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/70/7107023.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7107023
loop_
_publ_author_name
'W. Jeffrey McCarty'
'Xiaoping Yang'
'Richard A. Jones'
_publ_section_title
;
 Synthesis, structure and DFT study of a pyrazolate stabilized mononuclear
 Rh(II) complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              12164
_journal_paper_doi               10.1039/c1cc15428a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C28 H20 F24 Li2 N8 O2 Rh1'
_chemical_formula_sum            'C28 H20 F24 Li2 N8 O2 Rh'
_chemical_formula_weight         1073.31
_chemical_name_common
;
Dilithium (tetrakis(3,5-
bis(trifluoromethyl)pyrazolato))rhodium(ii) di-tetrahydrofuran disolvate
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.439(2)
_cell_length_b                   9.2437(18)
_cell_length_c                   19.437(4)
_cell_measurement_reflns_used    4100
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1969.1(7)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6382
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.9436
_exptl_absorpt_correction_T_min  0.9016
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Absorption correction given as Gaussian
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0345P)²+2.4061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                2834
_reflns_number_total             3460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15428a.txt
_cod_data_source_block           Complex-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7107023
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Rh1 Rh 0.5000 0.0000 0.0000 0.02362(13) Uani 1 2 d SU
Li1 Li 0.3135(5) -0.2313(8) 0.0619(3) 0.0430(15) Uani 1 1 d U
O1 O 0.2455(2) -0.2005(3) 0.13694(13) 0.0517(7) Uani 1 1 d U
N1 N 0.6515(2) 0.0942(3) 0.06703(13) 0.0266(6) Uani 1 1 d U
N2 N 0.7315(2) 0.1652(3) 0.03992(14) 0.0296(6) Uani 1 1 d U
N3 N 0.4887(2) -0.2778(3) 0.07197(13) 0.0286(6) Uani 1 1 d U
N4 N 0.5599(2) -0.1983(3) 0.04106(13) 0.0274(6) Uani 1 1 d U
F1 F 0.6464(3) 0.1008(3) 0.24800(12) 0.0665(7) Uani 1 1 d U
F2 F 0.5044(2) 0.0305(3) 0.15486(12) 0.0511(6) Uani 1 1 d U
F3 F 0.6564(2) -0.1072(3) 0.20160(12) 0.0576(6) Uani 1 1 d U
F4 F 0.9667(3) 0.3956(4) 0.13258(15) 0.0857(10) Uani 1 1 d U
F5 F 1.0208(2) 0.2063(3) 0.0869(2) 0.0898(10) Uani 1 1 d U
F6 F 0.8983(2) 0.3554(3) 0.02034(13) 0.0607(7) Uani 1 1 d U
F7 F 0.5138(2) -0.6455(2) 0.11325(14) 0.0606(7) Uani 1 1 d U
F8 F 0.5342(3) -0.5016(3) 0.20155(12) 0.0765(9) Uani 1 1 d U
F9 F 0.3719(2) -0.4967(3) 0.11350(14) 0.0586(6) Uani 1 1 d U
F10 F 0.8223(2) -0.3292(3) -0.00199(14) 0.0621(7) Uani 1 1 d U
F11 F 0.7144(2) -0.1406(3) -0.04498(12) 0.0537(6) Uani 1 1 d U
F12 F 0.83987(19) -0.1355(3) 0.06053(13) 0.0547(6) Uani 1 1 d U
C1 C 0.6258(4) 0.0319(4) 0.18565(19) 0.0418(9) Uani 1 1 d U
C2 C 0.6931(3) 0.0979(4) 0.13950(17) 0.0304(8) Uani 1 1 d U
C3 C 0.8018(3) 0.1724(4) 0.16055(18) 0.0352(8) Uani 1 1 d U
H3A H 0.8499 0.1918 0.2070 0.042 Uiso 1 1 calc R
C4 C 0.8222(3) 0.2115(4) 0.09663(18) 0.0330(8) Uani 1 1 d U
C5 C 0.9266(3) 0.2906(5) 0.0840(2) 0.0452(10) Uani 1 1 d U
C6 C 0.4939(4) -0.5106(4) 0.13053(19) 0.0393(9) Uani 1 1 d U
C7 C 0.5489(3) -0.4018(4) 0.09377(17) 0.0315(8) Uani 1 1 d U
C8 C 0.6587(3) -0.4056(4) 0.07750(18) 0.0369(8) Uani 1 1 d U
H8A H 0.7167 -0.4791 0.0868 0.044 Uiso 1 1 calc R
C9 C 0.6618(3) -0.2746(4) 0.04422(17) 0.0317(8) Uani 1 1 d U
C10 C 0.7589(3) -0.2204(4) 0.0146(2) 0.0416(9) Uani 1 1 d U
C11 C 0.1227(5) -0.1674(9) 0.1270(3) 0.113(2) Uani 1 1 d DU
H11A H 0.0716 -0.2326 0.0919 0.136 Uiso 1 1 calc R
H11B H 0.1061 -0.0692 0.1093 0.136 Uiso 1 1 calc R
C12 C 0.0963(6) -0.1822(12) 0.1950(3) 0.115(3) Uani 1 1 d DU
H12A H 0.0420 -0.2635 0.1935 0.138 Uiso 1 1 calc R
H12B H 0.0572 -0.0953 0.2056 0.138 Uiso 1 1 calc R
C13 C 0.2121(5) -0.2058(9) 0.2499(3) 0.104(2) Uani 1 1 d DU
H13A H 0.2119 -0.2986 0.2731 0.125 Uiso 1 1 calc R
H13B H 0.2263 -0.1304 0.2860 0.125 Uiso 1 1 calc R
C14 C 0.3060(5) -0.2024(7) 0.2126(2) 0.0813(17) Uani 1 1 d U
H14A H 0.3563 -0.1168 0.2263 0.098 Uiso 1 1 calc R
H14B H 0.3579 -0.2871 0.2249 0.098 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 Rh1 N4 180.0(2) 3_655 .
N4 Rh1 N1 89.71(10) 3_655 .
N4 Rh1 N1 90.29(10) . .
N4 Rh1 N1 90.29(10) 3_655 3_655
N4 Rh1 N1 89.71(10) . 3_655
N1 Rh1 N1 180.00(19) . 3_655
O1 Li1 N2 133.2(4) . 3_655
O1 Li1 N3 126.0(3) . .
N2 Li1 N3 97.4(3) 3_655 .
C11 O1 C14 108.4(4) . .
C11 O1 Li1 123.7(3) . .
C14 O1 Li1 127.9(3) . .
N2 N1 C2 108.6(3) . .
N2 N1 Rh1 120.33(19) . .
C2 N1 Rh1 131.0(2) . .
C4 N2 N1 106.5(3) . .
C4 N2 Li1 129.4(3) . 3_655
N1 N2 Li1 121.7(3) . 3_655
C7 N3 N4 106.5(3) . .
C7 N3 Li1 128.5(3) . .
N4 N3 Li1 123.4(3) . .
C9 N4 N3 108.5(3) . .
C9 N4 Rh1 132.6(2) . .
N3 N4 Rh1 118.9(2) . .
F1 C1 F3 106.3(3) . .
F1 C1 F2 107.5(3) . .
F3 C1 F2 105.1(3) . .
F1 C1 C2 111.7(3) . .
F3 C1 C2 113.0(3) . .
F2 C1 C2 112.7(3) . .
N1 C2 C3 109.9(3) . .
N1 C2 C1 122.4(3) . .
C3 C2 C1 127.7(3) . .
C4 C3 C2 103.6(3) . .
C4 C3 H3A 128.2 . .
C2 C3 H3A 128.2 . .
N2 C4 C3 111.4(3) . .
N2 C4 C5 119.3(3) . .
C3 C4 C5 129.3(3) . .
F5 C5 F6 106.5(3) . .
F5 C5 F4 106.7(3) . .
F6 C5 F4 105.8(3) . .
F5 C5 C4 112.9(3) . .
F6 C5 C4 112.6(3) . .
F4 C5 C4 111.8(3) . .
F8 C6 F7 106.8(3) . .
F8 C6 F9 106.1(3) . .
F7 C6 F9 105.6(3) . .
F8 C6 C7 113.1(3) . .
F7 C6 C7 112.9(3) . .
F9 C6 C7 111.9(3) . .
N3 C7 C8 111.6(3) . .
N3 C7 C6 118.9(3) . .
C8 C7 C6 129.5(3) . .
C9 C8 C7 103.4(3) . .
C9 C8 H8A 128.3 . .
C7 C8 H8A 128.3 . .
N4 C9 C8 110.1(3) . .
N4 C9 C10 122.8(3) . .
C8 C9 C10 127.2(3) . .
F10 C10 F12 106.5(3) . .
F10 C10 F11 107.7(3) . .
F12 C10 F11 105.7(3) . .
F10 C10 C9 111.1(3) . .
F12 C10 C9 113.1(3) . .
F11 C10 C9 112.4(3) . .
O1 C11 C12 108.5(5) . .
O1 C11 H11A 110.0 . .
C12 C11 H11A 110.0 . .
O1 C11 H11B 110.0 . .
C12 C11 H11B 110.0 . .
H11A C11 H11B 108.4 . .
C11 C12 C13 107.4(5) . .
C11 C12 H12A 110.2 . .
C13 C12 H12A 110.2 . .
C11 C12 H12B 110.2 . .
C13 C12 H12B 110.2 . .
H12A C12 H12B 108.5 . .
C12 C13 C14 106.1(4) . .
C12 C13 H13A 110.5 . .
C14 C13 H13A 110.5 . .
C12 C13 H13B 110.5 . .
C14 C13 H13B 110.5 . .
H13A C13 H13B 108.7 . .
O1 C14 C13 107.6(4) . .
O1 C14 H14A 110.2 . .
C13 C14 H14A 110.2 . .
O1 C14 H14B 110.2 . .
C13 C14 H14B 110.2 . .
H14A C14 H14B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 N4 2.037(3) 3_655
Rh1 N4 2.037(3) .
Rh1 N1 2.041(3) .
Rh1 N1 2.041(3) 3_655
Li1 O1 1.860(7) .
Li1 N2 1.993(6) 3_655
Li1 N3 2.004(7) .
O1 C11 1.396(6) .
O1 C14 1.434(5) .
N1 N2 1.350(4) .
N1 C2 1.352(4) .
N2 C4 1.349(4) .
N2 Li1 1.993(6) 3_655
N3 C7 1.342(4) .
N3 N4 1.358(4) .
N4 C9 1.349(4) .
F1 C1 1.329(4) .
F2 C1 1.346(4) .
F3 C1 1.345(4) .
F4 C5 1.340(5) .
F5 C5 1.318(5) .
F6 C5 1.329(4) .
F7 C6 1.328(4) .
F8 C6 1.327(4) .
F9 C6 1.344(5) .
F10 C10 1.332(4) .
F11 C10 1.344(4) .
F12 C10 1.340(4) .
C1 C2 1.471(5) .
C2 C3 1.377(5) .
C3 C4 1.377(5) .
C3 H3A 0.9300 .
C4 C5 1.479(5) .
C6 C7 1.475(5) .
C7 C8 1.381(5) .
C8 C9 1.378(5) .
C8 H8A 0.9300 .
C9 C10 1.478(5) .
C11 C12 1.445(7) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.459(7) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.458(7) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
