#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/98/2009883.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_2009883
loop_
_publ_author_name
'Benetollo, F.'
'Camporese, A.'
'Rossetto, G.'
_publ_section_title
;
 Bis(η⁵-methylcyclopentadienyl)chromium, [Cr(C₆H₇)₂]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1002
_journal_page_last               1003
_journal_paper_doi               10.1107/S0108270193013009
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C12 H14 Cr1'
_chemical_formula_sum            'C12 H14 Cr'
_chemical_formula_weight         210.24
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 102.71(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.281(2)
_cell_length_b                   7.728(2)
_cell_length_c                   11.159(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      13
_cell_volume                     1033.1(4)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2891
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  180
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.06
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'transparent red'
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.52
_refine_ls_goodness_of_fit_obs   1.009
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2010
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(Fₒ) + 0.002777(Fₒ²)]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          2010
_reflns_number_total             2496
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            na1054.cif
_cod_data_source_block           na1054_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F~o~) +
0.002777(F~o~^2^)]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(F~o~) + 0.002777(F~o~^2^)]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H14 Cr1'
_cod_database_code               2009883
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cr .29760(3) -.01745(4) .09236(3) .0330(1)
C(1) .2443(2) -.2647(3) .1510(2) .046.5(7)
C(2) .3554(2) -.2746(3) .1325(3) .055.3(9)
C(3) .4219(2) -.1592(4) .2163(3) .062.0(9)
C(4) .3518(2) -.0781(4) .2859(2) .055.1(8)
C(5) .2422(2) -.1434(3) .2461(2) .044.7(7)
C(6) .1433(3) -.0932(5) .2960(3) .072(1)
C(7) .3150(2) .0589(3) -.0864(2) .047.5(8)
C(8) .2001(2) .0749(3) -.0819(2) .047.1(7)
C(9) .3763(2) .1732(3) .0034(2) .047.0(7)
C(10) .2994(2) .2584(3) .0616(2) .045.8(7)
C(11) .1904(2) .1979(3) .0085(2) .045.2(7)
C(12) .0850(2) .2563(4) .0444(3) .070(1)
H(1) .1801 -.3306 .1057 ?
H(2) .3810 -.3480 .0727 ?
H(3) .5020 -.1387 .2249 ?
H(4) .3755 .0084 .3506 ?
H(60) .0752 -.1282 .2374 ?
H(61) .1402 .0310 .3127 ?
H(62) .1495 -.1580 .3727 ?
H(7) .3457 -.0169 -.1412 ?
H(8) .1381 .0109 -.1332 ?
H(9) .4574 .1903 .0218 ?
H(10) .3185 .3445 .1274 ?
H(120) .0312 .1614 .0235 ?
H(121) .0559 .3594 -.0031 ?
H(122) .0968 .2818 .1323 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) C(5) 108.6(2) yes
C(2) C(3) C(4) 107.9(3) yes
C(1) C(5) C(4) 107.3(3) yes
C(7) C(8) C(11) 108.8(2) yes
C(9) C(10) C(11) 108.5(2) yes
C(4) C(5) C(6) 125.8(2) yes
C(10) C(11) C(12) 125.3(2) yes
Cp(1) Cr Cp(2) 178.10(10) yes
C(1) C(2) C(3) 107.6(2) yes
C(3) C(4) C(5) 108.6(2) yes
C(8) C(7) C(9) 107.2(2) yes
C(7) C(9) C(10) 107.9(2) yes
C(8) C(11) C(10) 107.5(2) yes
C(1) C(5) C(6) 126.8(2) yes
C(8) C(11) C(12) 127.2(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr C(1) 2.167(2) yes
Cr C(3) 2.125(3) yes
Cr C(5) 2.206(3) yes
Cr C(8) 2.168(2) yes
Cr C(10) 2.160(2) yes
Cr Cp(1) 1.788(2) yes
C(1) C(2) 1.426(4) yes
C(2) C(3) 1.414(4) yes
C(4) C(5) 1.414(4) yes
C(7) C(8) 1.428(4) yes
C(8) C(11) 1.410(3) yes
C(10) C(11) 1.419(3) yes
Cr C(2) 2.124(3) yes
Cr C(4) 2.167(2) yes
Cr C(7) 2.135(3) yes
Cr C(9) 2.125(3) yes
Cr C(11) 2.199(2) yes
Cr Cp(2) 1.788(2) yes
C(1) C(5) 1.420(3) yes
C(3) C(4) 1.426(4) yes
C(5) C(6) 1.494(5) yes
C(7) C(9) 1.421(3) yes
C(9) C(10) 1.421(4) yes
C(11) C(12) 1.507(4) yes
