#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:19:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179322 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/19/4321978.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_4321978
loop_
_publ_author_name
'F. Albert Cotton'
'Carlos A. Murillo'
'Isabel Pascual'
_publ_section_title
;
 Quadruply Bonded Dichromium Complexes with Variously Fluorinated
 Formamidinate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2182
_journal_page_last               2187
_journal_paper_doi               10.1021/ic990007l
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        synthesis
_chemical_formula_sum            'C52 H36 Cr2 F8 N8'
_chemical_formula_weight         1028.89
_chemical_name_systematic
; 
 Tetrakis (ortho)-fluorophenylformamidinate dichromium (II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                117.08(3)
_cell_angle_beta                 96.42(3)
_cell_angle_gamma                107.53(3)
_cell_formula_units_Z            1
_cell_length_a                   10.225(2)
_cell_length_b                   11.312(2)
_cell_length_c                   11.797(2)
_cell_measurement_reflns_used    88
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      7.0
_cell_volume                     1107.6(6)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST'
_diffrn_measurement_method       'ellipsoid mask-fitting'
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4387
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         'none (area detector)'
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_type   'None (N/A)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       'regular block'
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.105
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         2584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_obs          0.0625
_refine_ls_shift/esd_max         -4.861
_refine_ls_shift/esd_mean        0.083
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0556P)²+5.3436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1637
_refine_ls_wR_factor_obs         0.1471
_reflns_number_observed          2209
_reflns_number_total             2586
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990007l_5.cif
_cod_data_source_block           compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+5.3436P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+5.3436P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1107.5(4)
_cod_database_code               4321978
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cr Cr 0.46554(9) 0.49111(9) 0.41404(8) 0.0210(3) Uani 1 d . .
C00 C 0.4905(6) 0.2261(6) 0.3791(6) 0.0274(14) Uani 1 d . .
H00 H 0.4936(66) 0.1225(69) 0.3283(61) 0.039(17) Uiso 1 d . .
N1 N 0.4474(5) 0.2778(5) 0.3098(5) 0.0249(11) Uani 1 d . .
C1 C 0.3783(6) 0.1751(6) 0.1707(6) 0.0285(15) Uani 1 d . .
C01 C 0.2213(6) 0.3891(6) 0.4945(6) 0.0247(14) Uani 1 d . .
H01 H 0.1246(69) 0.3448(62) 0.4943(57) 0.029(16) Uiso 1 d . .
N2 N 0.5387(5) 0.3061(5) 0.5107(4) 0.0247(11) Uani 1 d . .
C2 C 0.2380(7) 0.0803(7) 0.1215(6) 0.038(2) Uani 1 d . .
F2 F 0.1632(5) 0.0827(5) 0.2089(5) 0.080(2) Uani 1 d . .
N3 N 0.2510(5) 0.4175(5) 0.4011(4) 0.0216(11) Uani 1 d . .
C3 C 0.1685(9) -0.0210(8) -0.0117(8) 0.054(2) Uani 1 d . .
H3 H 0.0823(92) -0.0790(88) -0.0473(82) 0.064 Uiso 1 d . .
N4 N 0.3285(5) 0.4209(5) 0.5912(4) 0.0227(11) Uani 1 d . .
C4 C 0.2443(10) -0.0257(8) -0.1015(8) 0.055(2) Uani 1 d . .
H4 H 0.1877(101) -0.0942(101) -0.1968(97) 0.091(30) Uiso 1 d . .
C5 C 0.3845(11) 0.0656(8) -0.0571(8) 0.052(2) Uani 1 d . .
H2 H 0.4413(87) 0.0614(86) -0.1099(80) 0.062(26) Uiso 1 d . .
C6 C 0.4534(9) 0.1648(7) 0.0758(6) 0.042(2) Uani 1 d . .
H6 H 0.5473(77) 0.2175(73) 0.0949(66) 0.050 Uiso 1 d . .
C21 C 0.6108(6) 0.2548(6) 0.5770(6) 0.0253(14) Uani 1 d . .
C22 C 0.7264(7) 0.2198(7) 0.5436(6) 0.0312(15) Uani 1 d . .
F22 F 0.7677(4) 0.2336(5) 0.4412(4) 0.0515(11) Uani 1 d . .
C23 C 0.8040(8) 0.1801(8) 0.6099(8) 0.047(2) Uani 1 d . .
H23 H 0.8696(75) 0.1565(71) 0.5800(64) 0.040(20) Uiso 1 d . .
C24 C 0.7687(9) 0.1720(8) 0.7148(8) 0.051(2) Uani 1 d . .
H24 H 0.8208(90) 0.1443(86) 0.7604(80) 0.069(25) Uiso 1 d . .
C25 C 0.6561(8) 0.2041(8) 0.7525(8) 0.043(2) Uani 1 d . .
H25 H 0.6367(77) 0.2111(78) 0.8226(73) 0.045(22) Uiso 1 d . .
C26 C 0.5772(7) 0.2451(8) 0.6837(7) 0.035(2) Uani 1 d . .
H26 H 0.5074(74) 0.2585(68) 0.7068(63) 0.035(20) Uiso 1 d . .
C31 C 0.1405(6) 0.4087(6) 0.3105(5) 0.0219(13) Uani 1 d . .
C32 C 0.1677(6) 0.4134(6) 0.2002(6) 0.0254(14) Uani 1 d . .
F32 F 0.3015(3) 0.4225(4) 0.1847(3) 0.0329(9) Uani 1 d . .
C33 C 0.0732(7) 0.4150(7) 0.1083(7) 0.035(2) Uani 1 d . .
H33 H 0.0920(68) 0.4079(68) 0.0364(66) 0.034(19) Uiso 1 d . .
C34 C -0.0607(7) 0.4076(7) 0.1267(7) 0.038(2) Uani 1 d . .
H34 H -0.1253(73) 0.4042(67) 0.0626(66) 0.040(18) Uiso 1 d . .
C35 C -0.0938(7) 0.4010(7) 0.2337(6) 0.030(2) Uani 1 d . .
H35 H -0.1828(66) 0.4013(58) 0.2412(54) 0.023(15) Uiso 1 d . .
C36 C 0.0046(6) 0.4013(6) 0.3243(6) 0.0255(14) Uani 1 d . .
H36 H -0.0254(58) 0.3986(58) 0.3948(57) 0.018(15) Uiso 1 d . .
C41 C 0.2918(6) 0.3643(6) 0.6754(5) 0.0214(13) Uani 1 d . .
C42 C 0.1997(6) 0.2226(6) 0.6263(6) 0.031(2) Uani 1 d . .
F42 F 0.1395(4) 0.1323(4) 0.4928(4) 0.0485(11) Uani 1 d . .
C43 C 0.1667(7) 0.1669(7) 0.7071(7) 0.037(2) Uani 1 d . .
H43 H 0.0952(75) 0.0672(77) 0.6751(67) 0.046(19) Uiso 1 d . .
C44 C 0.2281(7) 0.2569(8) 0.8441(7) 0.038(2) Uani 1 d . .
H44 H 0.2073(69) 0.2160(70) 0.8991(66) 0.038(19) Uiso 1 d . .
C45 C 0.3225(7) 0.3973(7) 0.8961(6) 0.031(2) Uani 1 d . .
H45 H 0.3603(60) 0.4518(59) 0.9817(61) 0.018(15) Uiso 1 d . .
C46 C 0.3555(6) 0.4504(7) 0.8130(6) 0.0276(15) Uani 1 d . .
H46 H 0.4161(58) 0.5494(61) 0.8536(51) 0.014(14) Uiso 1 d . .
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'
N N 0.0061 0.0033 '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'
Cr Cr 0.3209 0.6236 '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
_geom_angle_publ_flag
Cr Cr N3 95.97(14) 2_666 . ?
Cr Cr N4 92.34(14) 2_666 2_666 ?
N3 Cr N4 170.5(2) . 2_666 ?
Cr Cr N2 97.25(14) 2_666 2_666 ?
N3 Cr N2 86.4(2) . 2_666 ?
N4 Cr N2 88.0(2) 2_666 2_666 ?
Cr Cr N1 91.48(15) 2_666 . ?
N3 Cr N1 89.7(2) . . ?
N4 Cr N1 94.7(2) 2_666 . ?
N2 Cr N1 170.8(2) 2_666 . ?
N1 C00 N2 120.4(5) . . ?
N1 C00 H00 119.1(34) . . ?
N2 C00 H00 120.3(34) . . ?
C00 N1 C1 115.3(5) . . ?
C00 N1 Cr 117.5(4) . . ?
C1 N1 Cr 126.8(4) . . ?
C2 C1 C6 115.8(6) . . ?
C2 C1 N1 123.0(6) . . ?
C6 C1 N1 121.3(5) . . ?
N4 C01 N3 118.6(5) . . ?
N4 C01 H01 118.5(37) . . ?
N3 C01 H01 122.8(37) . . ?
C00 N2 C21 116.9(5) . . ?
C00 N2 Cr 113.2(4) . 2_666 ?
C21 N2 Cr 128.6(4) . 2_666 ?
F2 C2 C1 117.9(6) . . ?
F2 C2 C3 117.6(7) . . ?
C1 C2 C3 124.5(7) . . ?
C01 N3 C31 119.7(5) . . ?
C01 N3 Cr 114.7(4) . . ?
C31 N3 Cr 125.4(4) . . ?
C4 C3 C2 118.1(8) . . ?
C4 C3 H3 113.6(59) . . ?
C2 C3 H3 128.2(60) . . ?
C01 N4 C41 116.3(5) . . ?
C01 N4 Cr 117.9(4) . 2_666 ?
C41 N4 Cr 124.5(3) . 2_666 ?
C5 C4 C3 119.5(7) . . ?
C5 C4 H4 125.1(56) . . ?
C3 C4 H4 115.3(55) . . ?
C4 C5 C6 122.0(9) . . ?
C4 C5 H2 123.4(52) . . ?
C6 C5 H2 114.4(53) . . ?
C5 C6 C1 120.1(8) . . ?
C5 C6 H6 114.9(43) . . ?
C1 C6 H6 125.0(43) . . ?
C26 C21 C22 115.6(6) . . ?
C26 C21 N2 122.4(5) . . ?
C22 C21 N2 121.9(6) . . ?
C23 C22 F22 118.4(6) . . ?
C23 C22 C21 123.8(7) . . ?
F22 C22 C21 117.7(5) . . ?
C22 C23 C24 119.3(7) . . ?
C22 C23 H23 117.2(47) . . ?
C24 C23 H23 123.4(47) . . ?
C23 C24 C25 119.9(7) . . ?
C23 C24 H24 119.9(53) . . ?
C25 C24 H24 120.1(53) . . ?
C24 C25 C26 120.3(8) . . ?
C24 C25 H25 123.3(49) . . ?
C26 C25 H25 116.0(50) . . ?
C21 C26 C25 121.1(7) . . ?
C21 C26 H26 121.9(48) . . ?
C25 C26 H26 116.9(48) . . ?
C32 C31 C36 115.5(5) . . ?
C32 C31 N3 118.6(5) . . ?
C36 C31 N3 125.8(5) . . ?
C33 C32 F32 118.3(6) . . ?
C33 C32 C31 124.8(6) . . ?
F32 C32 C31 116.9(5) . . ?
C32 C33 C34 117.4(7) . . ?
C32 C33 H33 120.6(43) . . ?
C34 C33 H33 121.4(43) . . ?
C35 C34 C33 120.2(6) . . ?
C35 C34 H34 122.7(42) . . ?
C33 C34 H34 117.0(42) . . ?
C34 C35 C36 120.6(6) . . ?
C34 C35 H35 114.9(36) . . ?
C36 C35 H35 124.5(36) . . ?
C35 C36 C31 121.5(6) . . ?
C35 C36 H36 115.3(34) . . ?
C31 C36 H36 123.2(34) . . ?
C42 C41 C46 116.7(6) . . ?
C42 C41 N4 122.9(5) . . ?
C46 C41 N4 120.3(5) . . ?
F42 C42 C43 117.7(5) . . ?
F42 C42 C41 119.3(6) . . ?
C43 C42 C41 123.0(6) . . ?
C42 C43 C44 118.8(6) . . ?
C42 C43 H43 124.7(41) . . ?
C44 C43 H43 116.3(41) . . ?
C45 C44 C43 119.7(7) . . ?
C45 C44 H44 122.0(39) . . ?
C43 C44 H44 118.1(39) . . ?
C44 C45 C46 120.4(6) . . ?
C44 C45 H45 118.6(39) . . ?
C46 C45 H45 120.9(40) . . ?
C45 C46 C41 121.2(6) . . ?
C45 C46 H46 117.5(33) . . ?
C41 C46 H46 121.1(33) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr Cr 1.968(2) 2_666 y
Cr N3 2.058(5) . y
Cr N4 2.062(5) 2_666 y
Cr N2 2.065(5) 2_666 y
Cr N1 2.085(5) . y
C00 N1 1.309(8) . ?
C00 N2 1.324(8) . ?
C00 H00 1.06(6) . ?
N1 C1 1.433(7) . ?
C1 C2 1.365(9) . ?
C1 C6 1.408(10) . ?
C01 N4 1.320(7) . ?
C01 N3 1.323(8) . ?
C01 H01 0.96(6) . ?
N2 C21 1.427(7) . ?
C2 F2 1.347(8) . ?
C2 C3 1.381(10) . ?
N3 C31 1.412(7) . ?
C3 C4 1.371(12) . ?
C3 H3 0.84(8) . ?
N4 C41 1.434(8) . ?
C4 C5 1.358(12) . ?
C4 H4 1.00(9) . ?
C5 C6 1.374(10) . ?
C5 H2 0.89(8) . ?
C6 H6 0.90(7) . ?
C21 C26 1.383(9) . ?
C21 C22 1.397(9) . ?
C22 C23 1.356(10) . ?
C22 F22 1.381(7) . ?
C23 C24 1.361(11) . ?
C23 H23 0.85(7) . ?
C24 C25 1.370(11) . ?
C24 H24 0.93(9) . ?
C25 C26 1.394(10) . ?
C25 H25 0.85(8) . ?
C26 H26 0.82(7) . ?
C31 C32 1.382(8) . ?
C31 C36 1.399(8) . ?
C32 C33 1.379(9) . ?
C32 F32 1.380(6) . ?
C33 C34 1.394(10) . ?
C33 H33 0.86(7) . ?
C34 C35 1.370(10) . ?
C34 H34 0.93(7) . ?
C35 C36 1.382(9) . ?
C35 H35 0.93(6) . ?
C36 H36 0.93(6) . ?
C41 C42 1.383(9) . ?
C41 C46 1.396(8) . ?
C42 F42 1.358(7) . ?
C42 C43 1.382(10) . ?
C43 C44 1.390(10) . ?
C43 H43 1.00(7) . ?
C44 C45 1.373(10) . ?
C44 H44 0.96(7) . ?
C45 C46 1.388(9) . ?
C45 H45 0.87(6) . ?
C46 H46 0.95(6) . ?
