#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:03:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178632 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/43/4074300.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_4074300
loop_
_publ_author_name
'Meredith, M. Brett'
'Crisp, Jeffrey A.'
'Brady, Erik D.'
'Hanusa, Timothy P.'
'Yee, Gordon T.'
'Brooks, Neil R.'
'Kucera, Benjamin E.'
'Young, Victor G.'
_publ_section_title
;
 High-Spin and Spin-Crossover Behavior in Monomethylated
 Bis(indenyl)chromium(II) Complexes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4945
_journal_paper_doi               10.1021/om060534u
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C20 H18 Cr'
_chemical_formula_sum            'C20 H18 Cr'
_chemical_formula_weight         310.34
_chemical_name_common            02125
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.357(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.703(3)
_cell_length_b                   7.814(2)
_cell_length_c                   11.732(4)
_cell_measurement_reflns_used    832
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.70
_cell_measurement_theta_min      2.37
_cell_volume                     787.2(4)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3740
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0491
_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)+(0.0635P)²+0.0461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                989
_reflns_number_total             1378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060534usi20060619_104024.cif
_cod_data_source_block           02125
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4074300
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cr1 Cr 0.5000 0.0000 0.5000 0.0262(3) Uani 1 2 d S
C1 C 0.6695(4) 0.1929(4) 0.4499(3) 0.0285(8) Uani 1 1 d .
C2 C 0.6091(4) 0.0976(5) 0.3509(3) 0.0292(9) Uani 1 1 d .
H2A H 0.6723 0.0274 0.3043 0.035 Uiso 1 1 calc R
C3 C 0.4477(4) 0.1410(4) 0.3167(3) 0.0235(8) Uani 1 1 d .
C4 C 0.3322(4) 0.0854(5) 0.2260(3) 0.0335(9) Uani 1 1 d .
H4A H 0.3565 0.0040 0.1715 0.040 Uiso 1 1 calc R
C5 C 0.1842(4) 0.1500(5) 0.2174(3) 0.0360(9) Uani 1 1 d .
H5A H 0.1070 0.1166 0.1545 0.043 Uiso 1 1 calc R
C6 C 0.1449(4) 0.2653(5) 0.3008(3) 0.0348(10) Uani 1 1 d .
H6A H 0.0414 0.3075 0.2931 0.042 Uiso 1 1 calc R
C7 C 0.2522(4) 0.3175(4) 0.3922(3) 0.0291(9) Uani 1 1 d .
H7A H 0.2232 0.3931 0.4485 0.035 Uiso 1 1 calc R
C8 C 0.4070(4) 0.2577(4) 0.4019(3) 0.0236(8) Uani 1 1 d .
C9 C 0.5443(4) 0.2816(4) 0.4874(3) 0.0254(8) Uani 1 1 d .
H9A H 0.5544 0.3645 0.5532 0.030 Uiso 1 1 calc R
C10 C 0.8349(4) 0.1928(6) 0.5106(4) 0.0470(11) Uani 1 1 d .
H10A H 0.8818 0.0806 0.5015 0.071 Uiso 1 1 calc R
H10B H 0.8374 0.2165 0.5929 0.071 Uiso 1 1 calc R
H10C H 0.8938 0.2812 0.4770 0.071 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'
Cr Cr 0.3209 0.6236 '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
C9 Cr1 C9 179.998(1) 3_656 .
C9 Cr1 C1 36.83(12) 3_656 3_656
C9 Cr1 C1 143.17(12) . 3_656
C9 Cr1 C1 143.17(12) 3_656 .
C9 Cr1 C1 36.83(12) . .
C1 Cr1 C1 180.0 3_656 .
C9 Cr1 C2 61.22(13) 3_656 3_656
C9 Cr1 C2 118.78(13) . 3_656
C1 Cr1 C2 36.40(13) 3_656 3_656
C1 Cr1 C2 143.60(13) . 3_656
C9 Cr1 C2 118.78(13) 3_656 .
C9 Cr1 C2 61.22(13) . .
C1 Cr1 C2 143.60(13) 3_656 .
C1 Cr1 C2 36.40(13) . .
C2 Cr1 C2 180.0 3_656 .
C9 Cr1 C3 59.93(12) 3_656 3_656
C9 Cr1 C3 120.07(12) . 3_656
C1 Cr1 C3 59.64(12) 3_656 3_656
C1 Cr1 C3 120.36(12) . 3_656
C2 Cr1 C3 35.87(12) 3_656 3_656
C2 Cr1 C3 144.13(12) . 3_656
C9 Cr1 C3 120.07(12) 3_656 .
C9 Cr1 C3 59.93(12) . .
C1 Cr1 C3 120.36(12) 3_656 .
C1 Cr1 C3 59.64(12) . .
C2 Cr1 C3 144.13(12) 3_656 .
C2 Cr1 C3 35.87(12) . .
C3 Cr1 C3 180.0 3_656 .
C9 Cr1 C8 36.06(12) 3_656 3_656
C9 Cr1 C8 143.94(12) . 3_656
C1 Cr1 C8 59.76(12) 3_656 3_656
C1 Cr1 C8 120.24(12) . 3_656
C2 Cr1 C8 59.64(12) 3_656 3_656
C2 Cr1 C8 120.36(12) . 3_656
C3 Cr1 C8 34.98(11) 3_656 3_656
C3 Cr1 C8 145.02(11) . 3_656
C9 Cr1 C8 143.94(12) 3_656 .
C9 Cr1 C8 36.06(12) . .
C1 Cr1 C8 120.24(12) 3_656 .
C1 Cr1 C8 59.76(12) . .
C2 Cr1 C8 120.37(12) 3_656 .
C2 Cr1 C8 59.63(12) . .
C3 Cr1 C8 145.02(11) 3_656 .
C3 Cr1 C8 34.98(11) . .
C8 Cr1 C8 180.0 3_656 .
C2 C1 C9 108.2(3) . .
C2 C1 C10 126.3(3) . .
C9 C1 C10 125.4(4) . .
C2 C1 Cr1 71.89(19) . .
C9 C1 Cr1 71.22(18) . .
C10 C1 Cr1 119.7(3) . .
C1 C2 C3 108.8(3) . .
C1 C2 Cr1 71.7(2) . .
C3 C2 Cr1 77.32(19) . .
C1 C2 H2A 125.2 . .
C3 C2 H2A 125.2 . .
Cr1 C2 H2A 125.2 . .
C4 C3 C2 133.1(3) . .
C4 C3 C8 119.6(3) . .
C2 C3 C8 107.2(3) . .
C4 C3 Cr1 123.0(2) . .
C2 C3 Cr1 66.81(19) . .
C8 C3 Cr1 72.54(19) . .
C5 C4 C3 119.2(3) . .
C5 C4 H4A 120.4 . .
C3 C4 H4A 120.4 . .
C4 C5 C6 120.9(4) . .
C4 C5 H5A 119.5 . .
C6 C5 H5A 119.5 . .
C7 C6 C5 121.5(3) . .
C7 C6 H6A 119.2 . .
C5 C6 H6A 119.2 . .
C6 C7 C8 119.1(3) . .
C6 C7 H7A 120.5 . .
C8 C7 H7A 120.5 . .
C7 C8 C3 119.5(3) . .
C7 C8 C9 133.2(3) . .
C3 C8 C9 107.2(3) . .
C7 C8 Cr1 124.1(2) . .
C3 C8 Cr1 72.48(18) . .
C9 C8 Cr1 66.26(17) . .
C1 C9 C8 108.1(3) . .
C1 C9 Cr1 71.95(19) . .
C8 C9 Cr1 77.68(19) . .
C1 C9 H9A 125.4 . .
C8 C9 H9A 125.4 . .
Cr1 C9 H9A 125.4 . .
C1 C10 H10A 109.5 . .
C1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 C9 2.243(3) 3_656
Cr1 C9 2.243(3) .
Cr1 C1 2.253(3) 3_656
Cr1 C1 2.253(3) .
Cr1 C2 2.255(3) 3_656
Cr1 C2 2.255(3) .
Cr1 C3 2.393(3) 3_656
Cr1 C3 2.393(3) .
Cr1 C8 2.394(3) 3_656
Cr1 C8 2.394(3) .
C1 C2 1.408(5) .
C1 C9 1.420(5) .
C1 C10 1.499(5) .
C2 C3 1.438(5) .
C2 H2A 1.0000 .
C3 C4 1.408(5) .
C3 C8 1.439(5) .
C4 C5 1.372(5) .
C4 H4A 0.9500 .
C5 C6 1.412(5) .
C5 H5A 0.9500 .
C6 C7 1.365(5) .
C6 H6A 0.9500 .
C7 C8 1.413(5) .
C7 H7A 0.9500 .
C8 C9 1.442(5) .
C9 H9A 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
