#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:43:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180093 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/39/7053958.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_7053958
loop_
_publ_author_name
'Sun, Ming-Ling'
'Zhang, Xin'
'Huang, Yuan-Yuan'
'Lin, Qi-Pu'
'Qin, Ye-Yan'
'Yao, Yuan-Gen'
_publ_section_title
;
 Homochiral 3D lanthanide camphorates with high thermal stability
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              55
_journal_paper_doi               10.1039/c3nj00981e
_journal_volume                  38
_journal_year                    2014
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C11 H15 Ho O6'
_chemical_formula_sum            'C11 H15 Ho O6'
_chemical_formula_weight         408.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1824(3)
_cell_length_b                   10.8837(5)
_cell_length_c                   14.7894(9)
_cell_measurement_reflns_used    3823
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      3.1143
_cell_volume                     1317.07(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10145
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    6.023
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1200
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0320
_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)+(0.0348P)²+2.5430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                2798
_reflns_number_total             2996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00981e.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7053958
#BEGIN Tags that were not found in dictionaries:
_attachment                      Ho.cif
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
Ho1 Ho 0.42563(3) -0.79602(2) -0.50184(2) 0.02083(9) Uani 1 1 d .
C1 C 0.2915(8) -0.4055(5) -0.4056(4) 0.0248(13) Uani 1 1 d .
C2 C 0.2122(11) -0.3789(8) -0.3095(5) 0.047(2) Uani 1 1 d .
C3 C 0.3235(7) -0.2683(6) -0.2769(4) 0.0257(14) Uani 1 1 d .
H3A H 0.2744 -0.1929 -0.3009 0.031 Uiso 1 1 calc R
C4 C 0.4923(13) -0.2796(11) -0.3192(7) 0.069(2) Uani 1 1 d .
H4A H 0.5756 -0.2913 -0.2734 0.083 Uiso 1 1 calc R
H4B H 0.5189 -0.2074 -0.3547 0.083 Uiso 1 1 calc R
C5 C 0.4756(12) -0.3982(11) -0.3819(6) 0.069(2) Uani 1 1 d .
H5A H 0.5410 -0.3895 -0.4362 0.083 Uiso 1 1 calc R
H5B H 0.5104 -0.4714 -0.3498 0.083 Uiso 1 1 calc R
C6 C 0.2423(8) -0.5307(6) -0.4426(4) 0.0263(13) Uani 1 1 d .
C7 C 0.2409(15) -0.3125(8) -0.4741(7) 0.074(3) Uani 1 1 d .
H7A H 0.2904 -0.3317 -0.5313 0.111 Uiso 1 1 calc R
H7B H 0.2757 -0.2324 -0.4550 0.111 Uiso 1 1 calc R
H7C H 0.1241 -0.3135 -0.4803 0.111 Uiso 1 1 calc R
C8 C 0.2284(14) -0.4902(11) -0.2502(6) 0.0571(17) Uani 1 1 d .
H8A H 0.1809 -0.4735 -0.1922 0.086 Uiso 1 1 calc R
H8B H 0.3419 -0.5102 -0.2429 0.086 Uiso 1 1 calc R
H8C H 0.1726 -0.5583 -0.2777 0.086 Uiso 1 1 calc R
C9 C 0.0348(12) -0.3365(9) -0.3128(6) 0.0571(17) Uani 1 1 d .
H9A H -0.0038 -0.3221 -0.2524 0.086 Uiso 1 1 calc R
H9B H -0.0309 -0.3988 -0.3408 0.086 Uiso 1 1 calc R
H9C H 0.0274 -0.2619 -0.3471 0.086 Uiso 1 1 calc R
C10 C 0.3227(8) -0.2570(5) -0.1752(5) 0.0280(15) Uani 1 1 d .
C11 C 0.1699(10) -0.9336(7) -0.4261(6) 0.0401(18) Uani 1 1 d .
H11A H 0.0862 -0.9805 -0.4012 0.048 Uiso 1 1 d R
O1 O 0.3538(6) -0.5996(4) -0.4720(4) 0.0448(15) Uani 1 1 d .
O2 O 0.0943(6) -0.5569(5) -0.4467(4) 0.0380(12) Uani 1 1 d .
O3 O 0.1973(7) -0.2143(5) -0.1375(3) 0.0412(12) Uani 1 1 d .
O4 O 0.4450(7) -0.2910(5) -0.1314(3) 0.0419(13) Uani 1 1 d .
O5 O 0.3002(7) -0.9822(5) -0.4435(5) 0.0530(15) Uani 1 1 d .
O6 O 0.1460(6) -0.8197(4) -0.4411(3) 0.0303(10) Uani 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'
Ho Ho -0.2175 4.6783 '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
O4 Ho1 O2 91.4(2) 3_644 4_534
O4 Ho1 O3 175.4(2) 3_644 2_544
O2 Ho1 O3 90.5(2) 4_534 2_544
O4 Ho1 O1 85.9(2) 3_644 .
O2 Ho1 O1 154.13(19) 4_534 .
O3 Ho1 O1 90.6(2) 2_544 .
O4 Ho1 O6 86.57(18) 3_644 4_534
O2 Ho1 O6 77.85(18) 4_534 4_534
O3 Ho1 O6 89.77(18) 2_544 4_534
O1 Ho1 O6 76.31(17) . 4_534
O4 Ho1 O5 84.7(2) 3_644 .
O2 Ho1 O5 77.6(2) 4_534 .
O3 Ho1 O5 99.8(2) 2_544 .
O1 Ho1 O5 127.5(2) . .
O6 Ho1 O5 153.69(18) 4_534 .
O4 Ho1 O6 96.93(18) 3_644 .
O2 Ho1 O6 128.14(17) 4_534 .
O3 Ho1 O6 85.14(18) 2_544 .
O1 Ho1 O6 77.70(16) . .
O6 Ho1 O6 153.44(8) 4_534 .
O5 Ho1 O6 52.63(17) . .
O4 Ho1 C11 90.8(2) 3_644 .
O2 Ho1 C11 102.3(2) 4_534 .
O3 Ho1 C11 92.8(2) 2_544 .
O1 Ho1 C11 103.5(2) . .
O6 Ho1 C11 177.4(2) 4_534 .
O5 Ho1 C11 25.6(2) . .
O6 Ho1 C11 27.00(18) . .
C7 C1 C6 106.8(6) . .
C7 C1 C5 112.9(8) . .
C6 C1 C5 112.6(6) . .
C7 C1 C2 111.8(7) . .
C6 C1 C2 112.1(5) . .
C5 C1 C2 100.7(6) . .
C8 C2 C9 110.3(8) . .
C8 C2 C3 112.7(7) . .
C9 C2 C3 109.1(7) . .
C8 C2 C1 109.8(7) . .
C9 C2 C1 114.5(7) . .
C3 C2 C1 100.1(6) . .
C10 C3 C4 114.9(6) . .
C10 C3 C2 111.2(5) . .
C4 C3 C2 109.5(6) . .
C10 C3 H3A 106.9 . .
C4 C3 H3A 106.9 . .
C2 C3 H3A 106.9 . .
C3 C4 C5 103.1(7) . .
C3 C4 H4A 111.1 . .
C5 C4 H4A 111.1 . .
C3 C4 H4B 111.1 . .
C5 C4 H4B 111.1 . .
H4A C4 H4B 109.1 . .
C1 C5 C4 104.9(8) . .
C1 C5 H5A 110.8 . .
C4 C5 H5A 110.8 . .
C1 C5 H5B 110.8 . .
C4 C5 H5B 110.8 . .
H5A C5 H5B 108.9 . .
O2 C6 O1 123.5(6) . .
O2 C6 C1 118.7(6) . .
O1 C6 C1 117.8(6) . .
C1 C7 H7A 109.5 . .
C1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C2 C9 H9A 109.5 . .
C2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O4 C10 O3 122.3(7) . .
O4 C10 C3 119.3(6) . .
O3 C10 C3 118.4(6) . .
O5 C11 O6 121.4(7) . .
O5 C11 Ho1 59.7(4) . .
O6 C11 Ho1 61.7(4) . .
O5 C11 H11A 119.3 . .
O6 C11 H11A 119.3 . .
Ho1 C11 H11A 178.9 . .
C6 O1 Ho1 145.0(4) . .
C6 O2 Ho1 141.0(5) . 4_434
C10 O3 Ho1 141.3(5) . 2_545
C10 O4 Ho1 147.5(5) . 3_654
C11 O5 Ho1 94.7(4) . .
C11 O6 Ho1 134.5(5) . 4_434
C11 O6 Ho1 91.3(4) . .
Ho1 O6 Ho1 121.52(18) 4_434 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O4 2.238(5) 3_644
Ho1 O2 2.246(5) 4_534
Ho1 O3 2.248(5) 2_544
Ho1 O1 2.260(5) .
Ho1 O6 2.355(5) 4_534
Ho1 O5 2.431(5) .
Ho1 O6 2.472(5) .
Ho1 C11 2.806(7) .
C1 C7 1.491(11) .
C1 C6 1.523(8) .
C1 C5 1.549(12) .
C1 C2 1.589(10) .
C2 C8 1.501(13) .
C2 C9 1.524(13) .
C2 C3 1.585(10) .
C3 C10 1.508(9) .
C3 C4 1.522(12) .
C3 H3A 0.9800 .
C4 C5 1.594(13) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O2 1.246(8) .
C6 O1 1.259(8) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 O4 1.248(8) .
C10 O3 1.257(8) .
C11 O5 1.217(9) .
C11 O6 1.274(8) .
C11 H11A 0.9301 .
O2 Ho1 2.246(5) 4_434
O3 Ho1 2.248(5) 2_545
O4 Ho1 2.238(5) 3_654
O6 Ho1 2.355(5) 4_434
