#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:16:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179807 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/03/7010389.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_7010389
loop_
_publ_author_name
'Snaith, Tom J.'
'Low, Paul J.'
'Rousseau, Roger'
'Puschmann, Horst'
'Howard, Judith A. K.'
_publ_section_title
;
 Structural and electronic variations in cobalt--alkyne
 clusters †
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              292
_journal_paper_doi               10.1039/b008445j
_journal_year                    2001
_chemical_formula_sum            'C38 H27 Co2 N O4 P2'
_chemical_formula_weight         741.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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
_cell_angle_beta                 92.212(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3295(2)
_cell_length_b                   16.6546(4)
_cell_length_c                   11.1253(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1727.35(7)
_computing_cell_refinement       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_collection       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT V5.0 (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP (Ferrugia, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21205
_diffrn_reflns_theta_full        1.83
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS (G.M.Sheldrick,1998), R(int)=0.0453 before correction'
_exptl_crystal_colour            clear_light_red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0323P)²+1.0165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                4424
_reflns_number_total             4731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008445j.txt
_cod_data_source_block           00srv218
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/m
_cod_database_code               7010389
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Co1 Co 0.468413(17) 0.175825(10) 0.626855(14) 0.01334(6) Uani 1 1 d . . .
P1 P 0.33030(3) 0.158593(19) 0.78356(3) 0.01335(7) Uani 1 1 d . . .
C51 C 0.9600(2) 0.2500 0.1617(2) 0.0283(4) Uani 1 2 d S . .
O11 O 0.62744(13) 0.02496(7) 0.60939(11) 0.0339(3) Uani 1 1 d . . .
O12 O 0.25979(12) 0.15540(6) 0.42483(9) 0.0258(2) Uani 1 1 d . . .
C3 C 0.61497(19) 0.2500 0.57362(16) 0.0165(3) Uani 1 2 d S . .
C4 C 0.6140(2) 0.2500 0.69504(17) 0.0174(3) Uani 1 2 d S . .
C5 C 0.22478(19) 0.2500 0.80950(16) 0.0150(3) Uani 1 2 d S . .
H5A H 0.1402 0.2500 0.7560 0.018 Uiso 1 2 calc SR . .
H5B H 0.1932 0.2500 0.8916 0.018 Uiso 1 2 calc SR . .
C11 C 0.56426(15) 0.08330(8) 0.61879(12) 0.0208(3) Uani 1 1 d . . .
C12 C 0.34068(14) 0.16222(8) 0.50428(12) 0.0174(2) Uani 1 1 d . . .
C31 C 0.8754(2) 0.2500 0.26756(18) 0.0219(4) Uani 1 2 d S . .
C32 C 0.9406(2) 0.2500 0.3823(2) 0.0253(4) Uani 1 2 d S . .
H32 H 1.0401 0.2500 0.3916 0.030 Uiso 1 2 calc SR . .
C33 C 0.8566(2) 0.2500 0.48297(18) 0.0216(4) Uani 1 2 d S . .
H33 H 0.9003 0.2500 0.5595 0.026 Uiso 1 2 calc SR . .
C34 C 0.70631(19) 0.2500 0.46960(16) 0.0168(3) Uani 1 2 d S . .
C35 C 0.6433(2) 0.2500 0.35313(18) 0.0237(4) Uani 1 2 d S . .
H35 H 0.5438 0.2500 0.3433 0.028 Uiso 1 2 calc SR . .
C36 C 0.7260(2) 0.2500 0.25232(18) 0.0230(4) Uani 1 2 d S . .
H36 H 0.6828 0.2500 0.1756 0.028 Uiso 1 2 calc SR . .
N1 N 1.0245(2) 0.2500 0.0753(2) 0.0381(5) Uani 1 2 d S . .
C111 C 0.41669(14) 0.13533(7) 0.93022(11) 0.0157(2) Uani 1 1 d . . .
C112 C 0.34209(16) 0.14064(9) 1.03694(12) 0.0227(3) Uani 1 1 d . . .
H112 H 0.2485 0.1599 1.0349 0.027 Uiso 1 1 calc R . .
C113 C 0.40759(17) 0.11721(10) 1.14598(12) 0.0271(3) Uani 1 1 d . . .
H113 H 0.3573 0.1206 1.2164 0.033 Uiso 1 1 calc R . .
C114 C 0.54731(17) 0.08878(9) 1.15009(12) 0.0261(3) Uani 1 1 d . . .
H114 H 0.5902 0.0726 1.2230 0.031 Uiso 1 1 calc R . .
C115 C 0.62324(16) 0.08440(9) 1.04550(13) 0.0248(3) Uani 1 1 d . . .
H115 H 0.7174 0.0660 1.0484 0.030 Uiso 1 1 calc R . .
C116 C 0.55817(15) 0.10766(8) 0.93581(12) 0.0202(3) Uani 1 1 d . . .
H116 H 0.6094 0.1047 0.8659 0.024 Uiso 1 1 calc R . .
C121 C 0.18699(14) 0.08309(8) 0.76807(11) 0.0174(2) Uani 1 1 d . . .
C122 C 0.06925(16) 0.08164(10) 0.84296(14) 0.0279(3) Uani 1 1 d . . .
H122 H 0.0616 0.1201 0.9030 0.033 Uiso 1 1 calc R . .
C123 C -0.03622(18) 0.02278(11) 0.82776(16) 0.0357(4) Uani 1 1 d . . .
H123 H -0.1133 0.0219 0.8783 0.043 Uiso 1 1 calc R . .
C124 C -0.02705(18) -0.03450(10) 0.73776(16) 0.0337(4) Uani 1 1 d . . .
H124 H -0.0976 -0.0737 0.7282 0.040 Uiso 1 1 calc R . .
C125 C 0.08755(18) -0.03309(9) 0.66219(14) 0.0282(3) Uani 1 1 d . . .
H125 H 0.0935 -0.0711 0.6014 0.034 Uiso 1 1 calc R . .
C126 C 0.19385(15) 0.02523(8) 0.67712(12) 0.0205(3) Uani 1 1 d . . .
H126 H 0.2704 0.0257 0.6260 0.025 Uiso 1 1 calc R . .
H4 H 0.678(3) 0.2500 0.763(2) 0.029(7) Uiso 1 2 d S . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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 Co1 C12 99.93(6) . . ?
C11 Co1 C3 99.96(6) . . ?
C12 Co1 C3 107.61(7) . . ?
C11 Co1 C4 102.82(6) . . ?
C12 Co1 C4 143.40(6) . . ?
C3 Co1 C4 40.35(7) . . ?
C11 Co1 P1 103.55(4) . . ?
C12 Co1 P1 101.06(4) . . ?
C3 Co1 P1 138.83(5) . . ?
C4 Co1 P1 101.00(5) . . ?
C11 Co1 Co1 149.65(5) . 4_565 ?
C12 Co1 Co1 97.27(4) . 4_565 ?
C3 Co1 Co1 50.73(3) . 4_565 ?
C4 Co1 Co1 51.07(3) . 4_565 ?
P1 Co1 Co1 97.407(9) . 4_565 ?
C111 P1 C121 103.42(6) . . ?
C111 P1 C5 104.75(7) . . ?
C121 P1 C5 100.89(6) . . ?
C111 P1 Co1 118.45(4) . . ?
C121 P1 Co1 117.10(4) . . ?
C5 P1 Co1 110.20(5) . . ?
N1 C51 C31 178.3(3) . . ?
C4 C3 C34 144.82(17) . . ?
C4 C3 Co1 70.41(9) . 4_565 ?
C34 C3 Co1 132.54(8) . 4_565 ?
C4 C3 Co1 70.41(9) . . ?
C34 C3 Co1 132.54(8) . . ?
Co1 C3 Co1 78.54(7) 4_565 . ?
C3 C4 Co1 69.25(9) . . ?
C3 C4 Co1 69.25(9) . 4_565 ?
Co1 C4 Co1 77.85(7) . 4_565 ?
P1 C5 P1 111.50(9) 4_565 . ?
O11 C11 Co1 177.35(13) . . ?
O12 C12 Co1 178.28(12) . . ?
C32 C31 C36 120.62(17) . . ?
C32 C31 C51 120.98(19) . . ?
C36 C31 C51 118.4(2) . . ?
C33 C32 C31 119.90(18) . . ?
C32 C33 C34 120.37(19) . . ?
C35 C34 C33 118.64(17) . . ?
C35 C34 C3 119.64(16) . . ?
C33 C34 C3 121.72(17) . . ?
C36 C35 C34 121.40(18) . . ?
C35 C36 C31 119.08(19) . . ?
C116 C111 C112 118.82(12) . . ?
C116 C111 P1 119.44(9) . . ?
C112 C111 P1 121.66(10) . . ?
C113 C112 C111 120.29(13) . . ?
C114 C113 C112 120.33(13) . . ?
C113 C114 C115 120.02(13) . . ?
C114 C115 C116 119.97(13) . . ?
C115 C116 C111 120.56(12) . . ?
C126 C121 C122 118.38(12) . . ?
C126 C121 P1 119.01(10) . . ?
C122 C121 P1 122.60(10) . . ?
C123 C122 C121 120.30(14) . . ?
C124 C123 C122 120.51(15) . . ?
C125 C124 C123 119.78(14) . . ?
C124 C125 C126 120.11(14) . . ?
C125 C126 C121 120.90(13) . . ?
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
Co1 C11 1.7856(14) . ?
Co1 C12 1.7904(14) . ?
Co1 C3 1.9516(14) . ?
Co1 C4 1.9662(15) . ?
Co1 P1 2.2261(3) . ?
Co1 Co1 2.4707(3) 4_565 ?
P1 C111 1.8331(13) . ?
P1 C121 1.8387(13) . ?
P1 C5 1.8417(10) . ?
C51 N1 1.154(3) . ?
C51 C31 1.443(3) . ?
O11 C11 1.1433(18) . ?
O12 C12 1.1455(17) . ?
C3 C4 1.351(3) . ?
C3 C34 1.463(2) . ?
C3 Co1 1.9516(14) 4_565 ?
C4 Co1 1.9662(15) 4_565 ?
C5 P1 1.8417(10) 4_565 ?
C31 C32 1.392(3) . ?
C31 C36 1.397(3) . ?
C32 C33 1.392(3) . ?
C33 C34 1.405(3) . ?
C34 C35 1.402(3) . ?
C35 C36 1.386(3) . ?
C111 C116 1.3972(18) . ?
C111 C112 1.4021(18) . ?
C112 C113 1.3929(19) . ?
C113 C114 1.386(2) . ?
C114 C115 1.387(2) . ?
C115 C116 1.3966(19) . ?
C121 C126 1.4005(18) . ?
C121 C122 1.4044(19) . ?
C122 C123 1.395(2) . ?
C123 C124 1.388(2) . ?
C124 C125 1.386(2) . ?
C125 C126 1.393(2) . ?
