#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:35:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179337 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/34/4323482.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_4323482
loop_
_publ_author_name
'Jaap W. van Hal'
'Lawrence B. Alemany'
'Kenton H. Whitmire'
_publ_contact_author
; 
Dr. Kenton. H. Whitmire
Chemistry Department MS 60
Rice University
6100 Main Street
Houston TX 77005-1892
U.S.A.
;
_publ_contact_author_email       whitmir@rice.edu
_publ_contact_author_fax         (1)-713-737-5652
_publ_contact_author_phone       (1)-713-737-5650
_publ_section_title
;
 Solution Dynamics of Thallium-Metal Carbonyl Compounds Using 205Tl NMR
 Spectroscopy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3152
_journal_page_last               3159
_journal_paper_doi               10.1021/ic961203k
_journal_volume                  36
_journal_year                    1997
_chemical_formula_moiety         'C12 Co3 O12 Tl'
_chemical_formula_structural
;
((Co(CO)4)3Tl)
;
_chemical_formula_sum            'C12 Co3 O12 Tl'
_chemical_formula_weight         717.28
_chemical_name_systematic
; 
Thallium Tris tetracarbonyl Cobaltate. 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 113.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.855(3)
_cell_length_b                   6.7790(10)
_cell_length_c                   19.049(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      10
_cell_volume                     1990.8(8)
_computing_cell_refinement       'TEXSAN 5.0'
_computing_data_collection       'TEXSAN 5.0'
_computing_data_reduction        'TEXSAN 5.0'
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Ricaku AFC5-S'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1631
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.580
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.393
_exptl_crystal_description       needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0036(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_obs          0.0221
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0135P)²+1.9697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0573
_refine_ls_wR_factor_obs         0.0542
_reflns_number_observed          1359
_reflns_number_total             1549
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961203k_2.cif
_cod_data_source_block           tlco3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0135P)^2^+1.9697P] 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^)+(0.0135P)^2^+1.9697P] 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        1990.8(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4323482
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Tl1 Tl 0.48714(2) 0.14186(5) 0.21682(2) 0.0605(2) Uani 1 d . .
Co1 Co 0.33024(8) -0.0089(2) 0.13767(6) 0.0663(5) Uani 1 d . .
Co2 Co 0.58203(9) 0.2823(2) 0.14621(6) 0.0674(5) Uani 1 d . .
Co3 Co 0.54150(9) 0.1852(2) 0.36791(6) 0.0640(4) Uani 1 d . .
C11 C 0.2279(8) -0.1154(16) 0.0798(6) 0.084(3) Uiso 1 d . .
O11 O 0.1637(6) -0.1883(15) 0.0431(5) 0.140(4) Uani 1 d . .
C12 C 0.3280(7) -0.0626(16) 0.2284(7) 0.086(3) Uiso 1 d . .
O12 O 0.3199(5) -0.0997(14) 0.2840(4) 0.124(3) Uani 1 d . .
C13 C 0.3052(7) 0.2382(18) 0.1058(6) 0.087(3) Uiso 1 d . .
O13 O 0.2855(5) 0.3947(12) 0.0831(6) 0.137(3) Uani 1 d . .
C14 C 0.3897(8) -0.1574(17) 0.0992(6) 0.086(3) Uiso 1 d . .
O14 O 0.4239(5) -0.2543(13) 0.0708(5) 0.118(3) Uani 1 d . .
C21 C 0.6562(9) 0.3721(17) 0.1068(7) 0.099(4) Uiso 1 d . .
O21 O 0.7059(7) 0.4204(17) 0.0845(5) 0.160(4) Uani 1 d . .
C22 C 0.6494(8) 0.0910(17) 0.1984(6) 0.084(3) Uiso 1 d . .
O22 O 0.6980(5) -0.0304(14) 0.2293(5) 0.136(3) Uani 1 d . .
C23 C 0.4913(7) 0.2351(16) 0.0573(6) 0.078(3) Uiso 1 d . .
O23 O 0.4343(5) 0.2073(13) -0.0004(4) 0.115(3) Uani 1 d . .
C24 C 0.5774(7) 0.5003(17) 0.1955(6) 0.082(3) Uiso 1 d . .
O24 O 0.5761(6) 0.6465(11) 0.2249(5) 0.128(3) Uani 1 d . .
C31 C 0.5633(7) 0.2059(17) 0.4682(7) 0.093(3) Uiso 1 d . .
O31 O 0.5750(6) 0.2178(16) 0.5309(4) 0.151(4) Uani 1 d . .
C32 C 0.5424(7) -0.0757(17) 0.3650(6) 0.081(3) Uiso 1 d . .
O32 O 0.5419(6) -0.2425(12) 0.3676(4) 0.127(3) Uani 1 d . .
C33 C 0.6380(9) 0.3024(16) 0.3724(6) 0.079(3) Uiso 1 d . .
O33 O 0.7010(6) 0.3797(13) 0.3798(4) 0.124(3) Uani 1 d . .
C34 C 0.4474(9) 0.3324(16) 0.3353(6) 0.086(3) Uiso 1 d . .
O34 O 0.3846(6) 0.4270(14) 0.3150(5) 0.132(3) Uani 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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
Co2 Tl1 Co3 119.68(5) . . y
Co2 Tl1 Co1 121.06(4) . . y
Co3 Tl1 Co1 118.95(5) . . y
Co2 Tl1 C34 127.7(2) . . ?
Co3 Tl1 C34 36.6(2) . . ?
Co1 Tl1 C34 97.0(3) . . ?
C13 Co1 C14 119.4(5) . . ?
C13 Co1 C12 115.5(5) . . ?
C14 Co1 C12 121.5(5) . . ?
C13 Co1 C11 97.7(5) . . ?
C14 Co1 C11 94.7(5) . . ?
C12 Co1 C11 97.1(5) . . ?
C13 Co1 Tl1 82.9(4) . . ?
C14 Co1 Tl1 81.6(4) . . ?
C12 Co1 Tl1 86.3(4) . . ?
C11 Co1 Tl1 176.0(4) . . ?
C22 Co2 C24 118.5(5) . . ?
C22 Co2 C23 121.0(5) . . ?
C24 Co2 C23 116.5(5) . . ?
C22 Co2 C21 95.0(5) . . ?
C24 Co2 C21 97.2(5) . . ?
C23 Co2 C21 97.9(5) . . ?
C22 Co2 Tl1 80.3(4) . . ?
C24 Co2 Tl1 82.3(4) . . ?
C23 Co2 Tl1 87.5(3) . . ?
C21 Co2 Tl1 174.2(4) . . ?
C34 Co3 C32 125.0(5) . . ?
C34 Co3 C33 116.0(5) . . ?
C32 Co3 C33 115.3(5) . . ?
C34 Co3 C31 95.7(5) . . ?
C32 Co3 C31 96.3(5) . . ?
C33 Co3 C31 97.1(5) . . ?
C34 Co3 Tl1 79.3(4) . . ?
C32 Co3 Tl1 81.9(3) . . ?
C33 Co3 Tl1 90.6(3) . . ?
C31 Co3 Tl1 172.1(4) . . ?
O11 C11 Co1 178.1(11) . . ?
O12 C12 Co1 174.8(10) . . ?
O13 C13 Co1 176.9(11) . . ?
O14 C14 Co1 176.2(11) . . ?
O21 C21 Co2 176.1(12) . . ?
O22 C22 Co2 174.0(11) . . ?
O23 C23 Co2 178.3(10) . . ?
O24 C24 Co2 176.4(10) . . ?
O31 C31 Co3 178.3(11) . . ?
O32 C32 Co3 175.3(10) . . ?
O33 C33 Co3 175.9(9) . . ?
O34 C34 Co3 178.2(11) . . ?
O34 C34 Tl1 116.9(8) . . ?
Co3 C34 Tl1 64.2(4) . . ?
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
Tl1 Co2 2.6480(14) . y
Tl1 Co3 2.6603(14) . y
Tl1 Co1 2.662(2) . y
Tl1 C34 2.904(12) . y
Co1 C13 1.773(13) . ?
Co1 C14 1.774(13) . ?
Co1 C12 1.781(12) . ?
Co1 C11 1.782(13) . ?
Co2 C22 1.745(12) . ?
Co2 C24 1.769(12) . ?
Co2 C23 1.793(11) . ?
Co2 C21 1.80(2) . ?
Co3 C34 1.760(13) . ?
Co3 C32 1.770(12) . ?
Co3 C33 1.781(14) . ?
Co3 C31 1.799(12) . ?
C11 O11 1.137(11) . ?
C12 O12 1.149(11) . ?
C13 O13 1.144(12) . ?
C14 O14 1.144(12) . ?
C21 O21 1.130(13) . ?
C22 O22 1.142(11) . ?
C23 O23 1.146(11) . ?
C24 O24 1.144(11) . ?
C31 O31 1.132(12) . ?
C32 O32 1.131(12) . ?
C33 O33 1.141(11) . ?
C34 O34 1.162(12) . ?
