#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010117.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_2010117
loop_
_publ_author_name
'Song, L.-C.'
'Hu, Q.-M.'
'Wang, R.-J.'
'Wang, H.-G.'
_publ_section_title
;
 Bis[(tricarbonyl)(η⁵-ethoxycarbonylcyclopentadienyl)chromio]mercury
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1592
_journal_page_last               1594
_journal_paper_doi               10.1107/S0108270194005597
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C22 H18 Cr2 Hg O10'
_chemical_formula_weight         746.96
_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_type_scat_source           IntTabIV
_cell_angle_alpha                94.37(5)
_cell_angle_beta                 99.82(3)
_cell_angle_gamma                112.22(5)
_cell_formula_units_Z            1
_cell_length_a                   6.390(3)
_cell_length_b                   7.521(4)
_cell_length_c                   13.842(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     599.5(5)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2318
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -15.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.31
_exptl_absorpt_correction_T_max  1.427
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.07
_exptl_crystal_description       block
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.10
_refine_diff_density_min         3.07
_refine_ls_goodness_of_fit_obs   3.02
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1606
_refine_ls_R_factor_obs          0.080
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = unit'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.088
_reflns_number_observed          1606
_reflns_number_total             2108
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            mu1112.cif
_cod_data_source_block           mu1112_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = unit' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        600.0(10)
_cod_original_formula_sum        'C22 H18 Cr2 Hg1 O10'
_cod_database_code               2010117
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
Hg 1.000 .000 1.000
Cr 1.1697(4) .1250(3) .8410(2)
O(1) .869(3) .345(2) .8710(10)
O(2) 1.571(2) .243(2) 1.0150(10)
O(3) 1.462(2) .516(2) .8010(10)
O(11) 1.132(3) .231(2) .5680(10)
O(12) .779(2) .126(2) .6000(10)
C(1) .986(3) .253(2) .866(2)
C(2) 1.412(3) .194(2) .952(2)
C(3) 1.350(3) .365(2) .8160(10)
C(11) 1.048(3) .012(3) .6810(10)
C(12) 1.263(3) .009(2) .7190(10)
C(13) 1.243(4) -.121(2) .784(2)
C(14) 1.011(3) -.195(2) .7950(10)
C(15) .890(3) -.112(3) .7340(10)
C(16) .996(3) .139(2) .6120(10)
C(17) .709(5) .250(3) .539(2)
C(18) .772(4) .437(3) .597(2)
H(12) 1.403509 .085362 .699498
H(13) 1.364324 -.154669 .817240
H(14) 0.947010 -.287355 .837562
H(15) .729648 -.134288 .726625
H(171) .544261 .191394 .514408
H(172) .784988 .266147 .484209
H(181) .725776 .519166 .556530
H(182) .696200 .420868 .652013
H(183) .936927 .495621 .621815
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cr Hg Cr 2_757 180.0 yes
Cr Hg C(1) . 39.2(4) yes
Cr Hg C(1) 2_757 140.8(4) yes
Cr Hg C(2) . 40.5(4) yes
Cr Hg C(2) 2_757 139.5(4) yes
C(1) Hg C(1) 2_757 180.0(4) yes
C(1) Hg C(2) . 66.0(4) yes
C(1) Hg C(2) 2_757 114.0(4) yes
C(2) Hg C(2) 2_757 180.0(2) yes
Hg Cr C(1) . 72.6(4) yes
Hg Cr C(2) . 70.2(3) yes
Hg Cr C(3) . 133.3(4) yes
Hg Cr Cp(1) . 110.0(3) yes
C(1) Cr C(2) . 107.4(6) yes
C(1) Cr C(3) . 81.7(4) yes
C(1) Cr Cp(1) . 126.1(5) yes
C(2) Cr C(3) . 81.9(4) yes
C(2) Cr Cp(1) . 124.5(5) yes
C(3) Cr Cp(1) . 116.6(5) yes
Hg C(1) Cr . 68.2(8) yes
Hg C(1) O(1) . 120.0(10) yes
Cr C(1) O(1) . 172.0(10) yes
Hg C(2) Cr . 69.4(8) yes
Hg C(2) O(2) . 116.0(10) yes
Cr C(2) O(2) . 174(2) yes
Cr C(3) O(3) . 180(2) yes
C(12) C(11) C(15) . 107.8(9) no
C(12) C(11) C(16) . 127.0(10) no
C(15) C(11) C(16) . 126.0(10) no
C(11) C(12) C(13) . 109.0(10) no
C(12) C(13) C(14) . 107(2) no
C(13) C(14) C(15) . 108.2(9) no
C(11) C(15) C(14) . 107.0(10) no
O(11) C(16) O(12) . 125.0(10) no
O(11) C(16) C(11) . 122(2) no
O(12) C(16) C(11) . 113.0(9) no
C(16) O(12) C(17) . 120(2) no
O(12) C(17) C(18) . 110.0(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hg Cr . . 2.6950(10) yes
Hg C(1) . . 2.77(2) yes
Hg C(2) . . 2.71(2) yes
Cr C(1) . . 1.830(10) yes
Cr C(2) . . 1.880(10) yes
Cr C(3) . . 1.838(9) yes
Cr Cp(1) . . 1.83(2) yes
O(1) C(1) . . 1.200(10) yes
O(2) C(2) . . 1.13(2) yes
O(3) C(3) . . 1.14(2) yes
O(11) C(16) . . 1.180(10) no
O(12) C(16) . . 1.330(10) no
O(12) C(17) . . 1.45(2) no
C(11) C(12) . . 1.390(10) no
C(11) C(15) . . 1.41(2) no
C(11) C(16) . . 1.510(10) no
C(12) C(13) . . 1.38(2) no
C(13) C(14) . . 1.41(2) no
C(14) C(15) . . 1.40(2) no
C(17) C(18) . . 1.44(2) no
