#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/37/2103730.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2103730
loop_
_publ_author_name
'Bianchi, Riccardo'
'Gervasio, Giuliana'
'Marabello, Domenica'
_publ_section_title
;
 Experimental electron density in the triclinic phase of
 Co₂(CO)₆(μ-CO)(μ-C₄O₂H₂) at 120K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              638
_journal_page_last               645
_journal_paper_doi               10.1107/S0108768101009028
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C11 H2 Co2 O9'
_chemical_formula_weight         395.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'manual editing'
_cell_angle_alpha                82.770(10)
_cell_angle_beta                 80.840(10)
_cell_angle_gamma                87.72(2)
_cell_formula_units_Z            2
_cell_length_a                   7.169(2)
_cell_length_b                   8.452(2)
_cell_length_c                   11.364(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     674.2(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        REFPK,BGLP,TSCALE,SORTAV
_computing_structure_refinement  VALRAY
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_av_sigmaI/netI    .051
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35370
_diffrn_reflns_theta_max         48.5
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         7
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_T_max  .601
_exptl_absorpt_correction_T_min  .373
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(De Titta, 1985)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             388
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .24
_refine_diff_density_max         .4
_refine_diff_density_min         -.1
_refine_ls_goodness_of_fit_ref   .867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         5479
_refine_ls_R_factor_gt           .0239
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/s²'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0301
_reflns_number_gt                5479
_reflns_number_total             11623
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            lc0036.cif
_cod_data_source_block           COMPLEX3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/s^2^' 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^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        674.3(3)
_cod_database_code               2103730
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
Co1 .28425(2) .76609(2) .321530(10) .0150(10) Uani d 1 Co
Co2 .30481(2) .50598(2) .247830(10) .0160(10) Uani d 1 Co
C1' .14280(10) .9455(2) .2960(2) .0160(10) Uani d 1 C
O1' .0524(5) 1.0573(3) .2786(3) .0280(10) Uani d 1 O
C2' .2674(3) .7492(2) .4849(2) .0250(10) Uani d 1 C
O2' .2580(6) .7451(4) .5859(3) .0360(10) Uani d 1 O
C3' .5334(3) .8308(2) .2928(2) .0150(10) Uani d 1 C
O3' .6863(5) .8675(4) .2745(3) .0310(10) Uani d 1 O
C4 .0926(3) .6049(2) .3399(2) .0130(10) Uani d 1 C
O4 -.0634(4) .5813(3) .3835(2) .0180(10) Uani d 1 O
C5' .1920(3) .4160(2) .1417(2) .0160(10) Uani d 1 C
O5' .1221(4) .3627(3) .0731(3) .0250(10) Uani d 1 O
C6' .2969(3) .3360(2) .3647(2) .0260(10) Uani d 1 C
O6' .2941(5) .2271(3) .4342(3) .0330(10) Uani d 1 O
C7' .5637(3) .4857(2) .2027(2) .0200(10) Uani d 1 C
O7' .7225(5) .4757(4) .1760(3) .0350(10) Uani d 1 O
C6 .3065(3) .7203(2) .1524(2) .0110(10) Uani d 1 C
C7 .4238(4) .8359(2) -.0360(2) .0120(10) Uani d 1 C
C8 .2176(3) .8406(2) -.0236(2) .0170(10) Uani d 1 C
C9 .1494(3) .7704(2) .0871(2) .0220(10) Uani d 1 C
O6 .4713(3) .7632(2) .0714(2) .0140(10) Uani d 1 O
O7 .5441(5) .8800(3) -.1194(3) .0220(10) Uani d 1 O
H8 .148(4) .885(3) -.093(3) .040(10) Uiso d 1 H
H9 .006(5) .756(3) .124(2) .050(10) Uiso d 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 '(Clementi & Roetti, 1974)'
H H .0000 .0000 '(Clementi & Roetti, 1974)'
O O .0106 .0060 '(Clementi & Roetti, 1974)'
Co Co .3494 .9721 '(Clementi & Roetti, 1974)'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Co2 Co1 C1' 134.48(7)
Co2 Co1 C2' 112.23(6)
Co2 Co1 C3' 103.16(6)
Co2 Co1 C4 50.68(5)
Co2 Co1 C6 52.20(4)
Co1 Co2 C4 51.18(6)
Co1 Co2 C5' 134.98(6)
Co1 Co2 C6 52.15(5)
Co1 Co2 C6' 114.64(6)
Co1 Co2 C7' 100.46(6)
Co1 C4 Co2 78.14(7)
Co1 C6 Co2 75.65(6)
Co1 C1' O1' 178.9(3)
Co1 C2' O2' 177.3(2)
Co1 C3' O3' 178.7(3)
Co1 C4 O4 140.7(2)
Co2 C4 O4 141.2(2)
Co2 C5' O5' 178.4(2)
Co2 C6' O6' 177.6(2)
Co2 C7' O7' 178.7(2)
O6 C6 C9 105.5(2)
C6 O6 C7 109.9(2)
O6 C7 O7 121.1(3)
O6 C7 C8 107.4(2)
C7 C8 C9 107.8(2)
C6 C9 C8 109.5(2)
C7 C8 H8 122(2)
C8 C9 H9 127.0(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co2 Co1 2.4402(2)
Co2 C4 1.929(2)
Co2 C5' 1.811(2)
Co2 C6 1.990(2)
Co2 C6' 1.825(3)
Co2 C7' 1.852(2)
Co1 C1' 1.809(2)
Co1 C2' 1.829(2)
Co1 C3' 1.856(2)
Co1 C4 1.943(2)
Co1 C6 1.989(2)
O1' C1' 1.139(3)
O2' C2' 1.135(4)
O3' C3' 1.131(4)
O4 C4 1.163(3)
O5' C5' 1.137(4)
O6 C6 1.406(3)
O6 C7 1.382(3)
O6' C6' 1.134(3)
O7 C7 1.207(4)
O7' C7' 1.133(4)
C6 C9 1.465(3)
C7 C8 1.462(4)
C8 C9 1.346(3)
C8 H8 1.03(3)
C9 H9 1.05(3)
