#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:51:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179543 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/12/4501264.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_4501264
loop_
_publ_author_name
'Vaughn, Shae Anne'
'Severance, Rachel C.'
'Smith, Mark D.'
'zur Loye, Hans-Conrad'
_publ_section_title
;
 Crystal Growth, Structural Motifs, and Optical Properties of Molecular
 and Polymeric Cerium Halide Materials
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5072
_journal_paper_doi               10.1021/cg200985m
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C6 H18 Br3 Ce O3'
_chemical_formula_sum            'C6 H18 Br3 Ce O3'
_chemical_formula_weight         518.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 96.8470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.3210(17)
_cell_length_b                   9.2553(7)
_cell_length_c                   14.2247(11)
_cell_measurement_reflns_used    4354
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.38
_cell_volume                     2917.7(4)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'phi and omega 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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8549
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    11.318
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0259
_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)+(0.0304P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                2661
_reflns_number_total             2981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200985m_si_002.cif
_cod_data_source_block           sv3101c2
_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      C2/c
_cod_database_code               4501264
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Br1 Br 0.134814(18) 0.43229(4) 0.13026(3) 0.01576(11) Uani 1 1 d .
Br2 Br 0.200093(18) 0.81775(4) 0.33705(3) 0.01256(10) Uani 1 1 d .
Br3 Br 0.27049(2) 0.70996(4) 0.13671(3) 0.01614(11) Uani 1 1 d .
C1 C 0.06752(19) 0.4822(4) 0.3467(3) 0.0181(9) Uani 1 1 d .
H1 H 0.0569 0.4701 0.2769 0.022 Uiso 1 1 calc R
C2 C 0.0499(2) 0.3456(5) 0.3946(4) 0.0291(11) Uani 1 1 d .
H2A H 0.0732 0.2642 0.3740 0.044 Uiso 1 1 calc R
H2B H 0.0068 0.3273 0.3774 0.044 Uiso 1 1 calc R
H2C H 0.0584 0.3567 0.4634 0.044 Uiso 1 1 calc R
C3 C 0.0361(2) 0.6161(5) 0.3768(3) 0.0249(10) Uani 1 1 d .
H3A H 0.0423 0.6244 0.4459 0.037 Uiso 1 1 calc R
H3B H -0.0072 0.6093 0.3553 0.037 Uiso 1 1 calc R
H3C H 0.0528 0.7015 0.3485 0.037 Uiso 1 1 calc R
C4 C 0.38519(19) 0.4844(4) 0.3760(3) 0.0188(9) Uani 1 1 d .
H4 H 0.3710 0.3818 0.3737 0.023 Uiso 1 1 calc R
C5 C 0.4075(2) 0.5200(5) 0.4777(3) 0.0280(11) Uani 1 1 d .
H5A H 0.4231 0.6191 0.4816 0.042 Uiso 1 1 calc R
H5B H 0.4397 0.4527 0.5012 0.042 Uiso 1 1 calc R
H5C H 0.3741 0.5115 0.5163 0.042 Uiso 1 1 calc R
C6 C 0.4338(2) 0.4982(5) 0.3107(4) 0.0307(12) Uani 1 1 d .
H6A H 0.4166 0.4764 0.2456 0.046 Uiso 1 1 calc R
H6B H 0.4665 0.4302 0.3305 0.046 Uiso 1 1 calc R
H6C H 0.4497 0.5970 0.3137 0.046 Uiso 1 1 calc R
Ce1 Ce 0.227461(10) 0.51198(2) 0.286856(15) 0.00927(8) Uani 1 1 d .
O1 O 0.13257(13) 0.5018(3) 0.3657(2) 0.0156(6) Uani 1 1 d .
O2 O 0.24246(15) 0.5194(3) 0.4643(2) 0.0159(7) Uani 1 1 d .
O3 O 0.33436(13) 0.5751(3) 0.3413(2) 0.0166(6) Uani 1 1 d .
H7 H 0.140(3) 0.512(5) 0.422(4) 0.031(16) Uiso 1 1 d .
H8 H 0.345(3) 0.655(6) 0.350(4) 0.045(17) Uiso 1 1 d .
H9A H 0.246(2) 0.447(5) 0.493(3) 0.017(13) Uiso 1 1 d .
H9B H 0.254(3) 0.580(6) 0.494(4) 0.05(2) Uiso 1 1 d .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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
Ce1 Br2 Ce1 106.060(12) . 4
Ce1 Br3 Ce1 107.350(13) 4 .
O1 C1 C2 109.2(4) . .
O1 C1 C3 109.4(3) . .
C2 C1 C3 113.9(4) . .
O1 C1 H1 108.1 . .
C2 C1 H1 108.1 . .
C3 C1 H1 108.1 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
O3 C4 C5 110.8(3) . .
O3 C4 C6 109.3(4) . .
C5 C4 C6 113.0(4) . .
O3 C4 H4 107.9 . .
C5 C4 H4 107.9 . .
C6 C4 H4 107.9 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O3 Ce1 O2 70.86(10) . .
O3 Ce1 O1 134.23(10) . .
O2 Ce1 O1 64.57(11) . .
O3 Ce1 Br1 148.70(7) . .
O2 Ce1 Br1 139.94(8) . .
O1 Ce1 Br1 77.00(8) . .
O3 Ce1 Br3 97.66(7) . 4_545
O2 Ce1 Br3 70.50(7) . 4_545
O1 Ce1 Br3 77.33(6) . 4_545
Br1 Ce1 Br3 91.133(13) . 4_545
O3 Ce1 Br2 85.37(7) . .
O2 Ce1 Br2 74.98(7) . .
O1 Ce1 Br2 73.90(6) . .
Br1 Ce1 Br2 105.759(13) . .
Br3 Ce1 Br2 142.021(13) 4_545 .
O3 Ce1 Br3 72.97(7) . .
O2 Ce1 Br3 132.22(8) . .
O1 Ce1 Br3 133.33(7) . .
Br1 Ce1 Br3 82.671(13) . .
Br3 Ce1 Br3 145.135(11) 4_545 .
Br2 Ce1 Br3 71.964(12) . .
O3 Ce1 Br2 76.57(7) . 4_545
O2 Ce1 Br2 124.86(7) . 4_545
O1 Ce1 Br2 139.06(6) . 4_545
Br1 Ce1 Br2 77.991(13) . 4_545
Br3 Ce1 Br2 71.303(12) 4_545 4_545
Br2 Ce1 Br2 144.726(11) . 4_545
Br3 Ce1 Br2 73.849(12) . 4_545
C1 O1 Ce1 142.8(3) . .
C1 O1 H7 106(4) . .
Ce1 O1 H7 111(4) . .
Ce1 O2 H9A 120(3) . .
Ce1 O2 H9B 126(5) . .
H9A O2 H9B 110(6) . .
C4 O3 Ce1 130.7(2) . .
C4 O3 H8 106(4) . .
Ce1 O3 H8 123(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Ce1 2.9469(5) .
Br2 Ce1 2.9993(4) .
Br2 Ce1 3.1036(4) 4
Br3 Ce1 2.9977(5) 4
Br3 Ce1 3.0547(4) .
C1 O1 1.456(5) .
C1 C2 1.510(6) .
C1 C3 1.511(6) .
C1 H1 1.0000 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 O3 1.450(5) .
C4 C5 1.509(6) .
C4 C6 1.516(7) .
C4 H4 1.0000 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
Ce1 O3 2.489(3) .
Ce1 O2 2.507(3) .
Ce1 O1 2.514(3) .
Ce1 Br3 2.9976(5) 4_545
Ce1 Br2 3.1035(4) 4_545
O1 H7 0.81(6) .
O2 H9A 0.79(5) .
O2 H9B 0.73(6) .
O3 H8 0.79(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H9B Br2 0.73(6) 2.67(6) 3.322(3) 149(6) 7_566
O2 H9A Br3 0.79(5) 2.51(5) 3.248(3) 157(4) 6_566
O3 H8 Br1 0.79(6) 2.61(6) 3.391(3) 171(6) 4
O1 H7 Br1 0.81(6) 3.02(6) 3.807(3) 166(5) 6_566
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Ce1 Br2 Ce1 O3 59.79(7) 4 .
Ce1 Br2 Ce1 O2 131.20(8) 4 .
Ce1 Br2 Ce1 O1 -161.47(8) 4 .
Ce1 Br2 Ce1 Br1 -90.416(15) 4 .
Ce1 Br2 Ce1 Br3 156.33(2) 4 4_545
Ce1 Br2 Ce1 Br3 -13.790(12) 4 .
Ce1 Br2 Ce1 Br2 0.992(13) 4 4_545
Ce1 Br3 Ce1 O3 -76.25(7) 4 .
Ce1 Br3 Ce1 O2 -34.06(10) 4 .
Ce1 Br3 Ce1 O1 59.31(10) 4 .
Ce1 Br3 Ce1 Br1 123.646(16) 4 .
Ce1 Br3 Ce1 Br3 -154.97(2) 4 4_545
Ce1 Br3 Ce1 Br2 14.386(12) 4 .
Ce1 Br3 Ce1 Br2 -156.791(17) 4 4_545
C2 C1 O1 Ce1 115.9(4) . .
C3 C1 O1 Ce1 -118.9(4) . .
O3 Ce1 O1 C1 172.1(3) . .
O2 Ce1 O1 C1 -173.7(4) . .
Br1 Ce1 O1 C1 -5.3(4) . .
Br3 Ce1 O1 C1 -99.5(4) 4_545 .
Br2 Ce1 O1 C1 105.6(4) . .
Br3 Ce1 O1 C1 61.2(4) . .
Br2 Ce1 O1 C1 -59.0(4) 4_545 .
C5 C4 O3 Ce1 -116.2(3) . .
C6 C4 O3 Ce1 118.7(3) . .
O2 Ce1 O3 C4 80.5(3) . .
O1 Ce1 O3 C4 94.0(3) . .
Br1 Ce1 O3 C4 -90.8(3) . .
Br3 Ce1 O3 C4 14.3(3) 4_545 .
Br2 Ce1 O3 C4 156.2(3) . .
Br3 Ce1 O3 C4 -131.3(3) . .
Br2 Ce1 O3 C4 -54.3(3) 4_545 .
