#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:02:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179822 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/18/7011820.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_7011820
loop_
_publ_author_name
'Adams, Harry'
'Guio, Laurence V. Y.'
'Morris, Michael J.'
'Spey, Sharon E.'
_publ_section_title
;
 Alkyne scission in cobalt--molybdenum clusters: synthesis and
 structures of hexa- and heptanuclear alkylidyne clusters with unusual
 architectures
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2907
_journal_paper_doi               10.1039/b204326m
_journal_year                    2002
_chemical_formula_sum            'C26 H16 Co4 Mo2 O14'
_chemical_formula_weight         979.99
_chemical_name_systematic
; 
? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.584(4)
_cell_angle_beta                 117.660(4)
_cell_angle_gamma                94.207(4)
_cell_formula_units_Z            1
_cell_length_a                   9.4754(19)
_cell_length_b                   9.740(2)
_cell_length_c                   10.003(2)
_cell_measurement_temperature    150(2)
_cell_volume                     710.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4518
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    3.211
_exptl_absorpt_correction_T_max  0.6992
_exptl_absorpt_correction_T_min  0.4082
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.817
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0448
_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)+(0.0966P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                2954
_reflns_number_total             3210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204326m.txt
_cod_data_source_block           ims43m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011820
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.58726(3) -0.09869(3) 0.51554(3) 0.01609(13) Uani 1 1 d . . .
Co1 Co 0.45593(6) -0.01313(6) 0.70545(6) 0.01796(15) Uani 1 1 d . . .
Co2 Co 0.69400(6) 0.19177(6) 0.78426(6) 0.01842(15) Uani 1 1 d . . .
O1 O 0.4089(4) -0.2684(4) 0.7796(4) 0.0376(7) Uani 1 1 d . . .
O2 O 0.2661(4) 0.1541(4) 0.8404(4) 0.0339(7) Uani 1 1 d . . .
O3 O 0.7632(4) 0.0801(4) 1.0305(4) 0.0378(7) Uani 1 1 d . . .
O4 O 1.0611(4) 0.2983(4) 1.0120(4) 0.0410(8) Uani 1 1 d . . .
O5 O 0.6488(4) 0.4896(4) 0.9621(5) 0.0460(8) Uani 1 1 d . . .
O6 O 0.9485(3) 0.1990(3) 0.6181(4) 0.0279(6) Uani 1 1 d . . .
O7 O 0.8077(3) 0.3752(3) 0.6167(4) 0.0249(5) Uani 1 1 d . . .
C1 C 0.6960(5) -0.2536(5) 0.6473(5) 0.0283(8) Uani 1 1 d . . .
H1 H 0.6656 -0.2648 0.7214 0.034 Uiso 1 1 calc R . .
C2 C 0.6104(5) -0.3528(4) 0.4648(5) 0.0276(8) Uani 1 1 d . . .
H2 H 0.5119 -0.4419 0.3947 0.033 Uiso 1 1 calc R . .
C3 C 0.6990(5) -0.2943(5) 0.4063(5) 0.0267(8) Uani 1 1 d . . .
H3 H 0.6703 -0.3385 0.2899 0.032 Uiso 1 1 calc R . .
C4 C 0.8353(5) -0.1606(5) 0.5491(5) 0.0274(8) Uani 1 1 d . . .
H4 H 0.9147 -0.0977 0.5466 0.033 Uiso 1 1 calc R . .
C5 C 0.8341(5) -0.1358(5) 0.6982(5) 0.0284(8) Uani 1 1 d . . .
H5 H 0.9133 -0.0534 0.8133 0.034 Uiso 1 1 calc R . .
C6 C 0.4249(5) -0.1702(5) 0.7483(5) 0.0262(8) Uani 1 1 d . . .
C7 C 0.3389(4) 0.0923(4) 0.7879(5) 0.0235(7) Uani 1 1 d . . .
C8 C 0.6784(5) 0.0847(5) 0.9040(5) 0.0268(8) Uani 1 1 d . . .
C9 C 0.9192(5) 0.2580(5) 0.9222(5) 0.0273(8) Uani 1 1 d . . .
C10 C 0.6633(5) 0.3730(5) 0.8879(5) 0.0285(8) Uani 1 1 d . . .
C11 C 0.6693(4) 0.1258(4) 0.5558(4) 0.0189(6) Uani 1 1 d . . .
C12 C 0.8217(4) 0.2318(4) 0.5983(4) 0.0209(7) Uani 1 1 d . . .
C13 C 0.9479(5) 0.4746(5) 0.6414(6) 0.0316(9) Uani 1 1 d . . .
H13A H 1.0508 0.4975 0.7491 0.047 Uiso 1 1 calc R . .
H13B H 0.9276 0.5737 0.6485 0.047 Uiso 1 1 calc R . .
H13C H 0.9608 0.4200 0.5435 0.047 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'
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'
Mo Mo -1.6832 0.6857 '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
C11 Mo1 C11 102.55(11) . 2_656 ?
C11 Mo1 C2 152.44(13) . . ?
C11 Mo1 C2 103.79(13) 2_656 . ?
C11 Mo1 C5 104.44(14) . . ?
C11 Mo1 C5 141.37(13) 2_656 . ?
C2 Mo1 C5 57.58(14) . . ?
C11 Mo1 C1 137.40(14) . . ?
C11 Mo1 C1 110.15(13) 2_656 . ?
C2 Mo1 C1 34.90(14) . . ?
C5 Mo1 C1 34.52(14) . . ?
C11 Mo1 C4 95.31(14) . . ?
C11 Mo1 C4 161.10(14) 2_656 . ?
C2 Mo1 C4 57.73(13) . . ?
C5 Mo1 C4 34.77(13) . . ?
C1 Mo1 C4 57.82(13) . . ?
C11 Mo1 C3 118.92(13) . . ?
C11 Mo1 C3 128.04(14) 2_656 . ?
C2 Mo1 C3 34.92(13) . . ?
C5 Mo1 C3 57.29(14) . . ?
C1 Mo1 C3 57.81(13) . . ?
C4 Mo1 C3 34.24(14) . . ?
C11 Mo1 Co1 95.01(9) . . ?
C11 Mo1 Co1 48.65(9) 2_656 . ?
C2 Mo1 Co1 108.45(9) . . ?
C5 Mo1 Co1 101.63(10) . . ?
C1 Mo1 Co1 87.03(9) . . ?
C4 Mo1 Co1 136.32(10) . . ?
C3 Mo1 Co1 142.63(10) . . ?
C11 Mo1 Co2 94.54(10) . 2_656 ?
C11 Mo1 Co2 47.99(9) 2_656 2_656 ?
C2 Mo1 Co2 97.02(10) . 2_656 ?
C5 Mo1 Co2 152.54(10) . 2_656 ?
C1 Mo1 Co2 127.62(11) . 2_656 ?
C4 Mo1 Co2 125.04(10) . 2_656 ?
C3 Mo1 Co2 96.21(10) . 2_656 ?
Co1 Mo1 Co2 96.19(3) . 2_656 ?
C11 Mo1 Mo1 52.60(9) . 2_656 ?
C11 Mo1 Mo1 49.95(9) 2_656 2_656 ?
C2 Mo1 Mo1 152.76(10) . 2_656 ?
C5 Mo1 Mo1 146.24(10) . 2_656 ?
C1 Mo1 Mo1 149.05(9) . 2_656 ?
C4 Mo1 Mo1 147.42(10) . 2_656 ?
C3 Mo1 Mo1 151.73(10) . 2_656 ?
Co1 Mo1 Mo1 62.018(16) . 2_656 ?
Co2 Mo1 Mo1 61.141(17) 2_656 2_656 ?
C11 Mo1 Co2 47.52(9) . . ?
C11 Mo1 Co2 91.38(9) 2_656 . ?
C2 Mo1 Co2 139.02(10) . . ?
C5 Mo1 Co2 86.94(10) . . ?
C1 Mo1 Co2 104.15(11) . . ?
C4 Mo1 Co2 105.38(10) . . ?
C3 Mo1 Co2 139.50(10) . . ?
Co1 Mo1 Co2 55.418(18) . . ?
Co2 Mo1 Co2 120.476(17) 2_656 . ?
Mo1 Mo1 Co2 59.335(19) 2_656 . ?
C11 Mo1 Co1 47.52(9) . 2_656 ?
C11 Mo1 Co1 90.79(9) 2_656 2_656 ?
C2 Mo1 Co1 123.94(10) . 2_656 ?
C5 Mo1 Co1 127.84(10) . 2_656 ?
C1 Mo1 Co1 152.17(9) . 2_656 ?
C4 Mo1 Co1 96.85(10) . 2_656 ?
C3 Mo1 Co1 95.00(10) . 2_656 ?
Co1 Mo1 Co1 120.795(17) . 2_656 ?
Co2 Mo1 Co1 54.98(2) 2_656 2_656 ?
Mo1 Mo1 Co1 58.777(15) 2_656 2_656 ?
Co2 Mo1 Co1 93.07(3) . 2_656 ?
C6 Co1 C7 95.86(17) . . ?
C6 Co1 C8 91.10(17) . . ?
C7 Co1 C8 102.01(16) . . ?
C6 Co1 C11 102.53(16) . 2_656 ?
C7 Co1 C11 112.79(15) . 2_656 ?
C8 Co1 C11 140.71(14) . 2_656 ?
C6 Co1 Co2 138.03(13) . . ?
C7 Co1 Co2 106.14(12) . . ?
C8 Co1 Co2 50.00(12) . . ?
C11 Co1 Co2 101.16(10) 2_656 . ?
C6 Co1 Mo1 106.19(12) . . ?
C7 Co1 Mo1 155.76(12) . . ?
C8 Co1 Mo1 87.75(11) . . ?
C11 Co1 Mo1 53.15(9) 2_656 . ?
Co2 Co1 Mo1 63.413(19) . . ?
C6 Co1 Mo1 151.77(12) . 2_656 ?
C7 Co1 Mo1 96.56(12) . 2_656 ?
C8 Co1 Mo1 110.88(12) . 2_656 ?
C11 Co1 Mo1 49.24(10) 2_656 2_656 ?
Co2 Co1 Mo1 60.881(18) . 2_656 ?
Mo1 Co1 Mo1 59.205(17) . 2_656 ?
C10 Co2 C9 97.15(19) . . ?
C10 Co2 C8 102.51(18) . . ?
C9 Co2 C8 89.85(17) . . ?
C10 Co2 C11 119.19(17) . . ?
C9 Co2 C11 99.56(15) . . ?
C8 Co2 C11 135.32(16) . . ?
C10 Co2 Co1 104.07(13) . . ?
C9 Co2 Co1 136.78(13) . . ?
C8 Co2 Co1 49.20(12) . . ?
C11 Co2 Co1 102.07(10) . . ?
C10 Co2 Mo1 92.89(13) . 2_656 ?
C9 Co2 Mo1 152.08(12) . 2_656 ?
C8 Co2 Mo1 113.33(12) . 2_656 ?
C11 Co2 Mo1 53.14(10) . 2_656 ?
Co1 Co2 Mo1 64.14(2) . 2_656 ?
C10 Co2 Mo1 151.94(13) . . ?
C9 Co2 Mo1 109.79(13) . . ?
C8 Co2 Mo1 85.72(13) . . ?
C11 Co2 Mo1 49.92(10) . . ?
Co1 Co2 Mo1 61.17(2) . . ?
Mo1 Co2 Mo1 59.524(17) 2_656 . ?
C12 O7 C13 113.7(3) . . ?
C5 C1 C2 107.5(3) . . ?
C5 C1 Mo1 72.7(2) . . ?
C2 C1 Mo1 72.3(2) . . ?
C1 C2 C3 107.6(3) . . ?
C1 C2 Mo1 72.7(2) . . ?
C3 C2 Mo1 72.9(2) . . ?
C4 C3 C2 108.4(3) . . ?
C4 C3 Mo1 72.8(2) . . ?
C2 C3 Mo1 72.2(2) . . ?
C3 C4 C5 107.8(3) . . ?
C3 C4 Mo1 72.9(2) . . ?
C5 C4 Mo1 72.5(2) . . ?
C1 C5 C4 108.6(4) . . ?
C1 C5 Mo1 72.8(2) . . ?
C4 C5 Mo1 72.7(2) . . ?
O1 C6 Co1 178.2(4) . . ?
O2 C7 Co1 177.9(4) . . ?
O3 C8 Co1 139.9(3) . . ?
O3 C8 Co2 139.2(3) . . ?
Co1 C8 Co2 80.80(16) . . ?
O4 C9 Co2 178.1(4) . . ?
O5 C10 Co2 176.6(4) . . ?
C12 C11 Co2 104.6(2) . . ?
C12 C11 Co1 99.6(2) . 2_656 ?
Co2 C11 Co1 155.14(18) . 2_656 ?
C12 C11 Mo1 138.5(2) . . ?
Co2 C11 Mo1 82.56(12) . . ?
Co1 C11 Mo1 83.24(13) 2_656 . ?
C12 C11 Mo1 143.9(3) . 2_656 ?
Co2 C11 Mo1 78.87(11) . 2_656 ?
Co1 C11 Mo1 78.19(12) 2_656 2_656 ?
Mo1 C11 Mo1 77.45(11) . 2_656 ?
O6 C12 O7 122.0(3) . . ?
O6 C12 C11 125.2(3) . . ?
O7 C12 C11 112.8(3) . . ?
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
Mo1 C11 2.074(3) . ?
Mo1 C11 2.152(3) 2_656 ?
Mo1 C2 2.368(4) . ?
Mo1 C5 2.372(4) . ?
Mo1 C1 2.374(4) . ?
Mo1 C4 2.375(3) . ?
Mo1 C3 2.377(3) . ?
Mo1 Co1 2.6328(6) . ?
Mo1 Co2 2.6396(7) 2_656 ?
Mo1 Mo1 2.6447(6) 2_656 ?
Mo1 Co2 2.6876(7) . ?
Mo1 Co1 2.7189(7) 2_656 ?
Co1 C6 1.785(4) . ?
Co1 C7 1.817(4) . ?
Co1 C8 1.897(4) . ?
Co1 C11 2.019(3) 2_656 ?
Co1 Co2 2.4744(8) . ?
Co1 Mo1 2.7189(7) 2_656 ?
Co2 C10 1.779(4) . ?
Co2 C9 1.796(4) . ?
Co2 C8 1.920(4) . ?
Co2 C11 1.999(3) . ?
Co2 Mo1 2.6396(7) 2_656 ?
O1 C6 1.139(5) . ?
O2 C7 1.122(4) . ?
O3 C8 1.164(5) . ?
O4 C9 1.135(5) . ?
O5 C10 1.142(5) . ?
O6 C12 1.213(4) . ?
O7 C12 1.359(5) . ?
O7 C13 1.441(4) . ?
C1 C5 1.408(6) . ?
C1 C2 1.422(6) . ?
C2 C3 1.424(5) . ?
C3 C4 1.399(6) . ?
C4 C5 1.418(6) . ?
C11 C12 1.481(5) . ?
C11 Co1 2.019(3) 2_656 ?
C11 Mo1 2.152(3) 2_656 ?
