#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/39/7053957.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_7053957
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 Er O6'
_chemical_formula_sum            'C11 H15 Er O6'
_chemical_formula_weight         410.49
_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                   8.1178(5)
_cell_length_b                   10.9087(7)
_cell_length_c                   14.7493(10)
_cell_measurement_reflns_used    3542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.3217
_cell_volume                     1306.12(15)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9979
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    6.441
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.2370
_exptl_crystal_size_mid          0.1080
_exptl_crystal_size_min          0.0810
_refine_diff_density_max         1.617
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2985
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0352
_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)+(0.0369P)²+3.2277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                2775
_reflns_number_total             2985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00981e.txt
_cod_data_source_block           a
_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_Hall     'P 2ac 2ab '
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7053957
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
Er1 Er -0.42633(3) -0.79498(2) -0.49821(2) 0.02260(10) Uani 1 1 d .
C1 C -0.2911(12) -0.4072(8) -0.5946(6) 0.0438(8) Uani 1 1 d U
C2 C -0.2107(11) -0.3810(8) -0.6915(6) 0.0435(9) Uani 1 1 d U
C3 C -0.3194(11) -0.2702(8) -0.7235(6) 0.0424(10) Uani 1 1 d U
H3A H -0.2676 -0.1958 -0.6995 0.051 Uiso 1 1 calc R
C4 C -0.4928(12) -0.2781(9) -0.6804(6) 0.0457(9) Uani 1 1 d .
H4A H -0.5775 -0.2886 -0.7261 0.055 Uiso 1 1 calc R
H4B H -0.5173 -0.2058 -0.6445 0.055 Uiso 1 1 calc R
C5 C -0.4753(11) -0.3979(9) -0.6179(6) 0.0457(9) Uani 1 1 d U
H5A H -0.5406 -0.3894 -0.5632 0.055 Uiso 1 1 calc R
H5B H -0.5118 -0.4703 -0.6503 0.055 Uiso 1 1 calc R
C6 C -0.2406(12) -0.5319(9) -0.5577(6) 0.0431(9) Uani 1 1 d U
C7 C -0.2399(12) -0.3145(8) -0.5250(5) 0.0470(11) Uani 1 1 d U
H7A H -0.2903 -0.3339 -0.4679 0.070 Uiso 1 1 calc R
H7B H -0.2744 -0.2343 -0.5440 0.070 Uiso 1 1 calc R
H7C H -0.1223 -0.3158 -0.5185 0.070 Uiso 1 1 calc R
C8 C -0.2288(18) -0.4914(12) -0.7511(8) 0.063(2) Uani 1 1 d .
H8A H -0.1814 -0.4747 -0.8094 0.095 Uiso 1 1 calc R
H8B H -0.3435 -0.5106 -0.7581 0.095 Uiso 1 1 calc R
H8C H -0.1731 -0.5598 -0.7239 0.095 Uiso 1 1 calc R
C9 C -0.0292(15) -0.3401(11) -0.6897(8) 0.063(2) Uani 1 1 d .
H9A H 0.0087 -0.3273 -0.7506 0.095 Uiso 1 1 calc R
H9B H 0.0365 -0.4025 -0.6614 0.095 Uiso 1 1 calc R
H9C H -0.0195 -0.2651 -0.6561 0.095 Uiso 1 1 calc R
C10 C -0.3199(9) -0.2581(6) -0.8253(5) 0.0305(16) Uani 1 1 d .
C11 C -0.1703(11) -0.9298(8) -0.5732(6) 0.0391(19) Uani 1 1 d .
H11C H -0.0841 -0.9781 -0.5999 0.047 Uiso 1 1 d R
O1 O -0.3545(7) -0.6005(5) -0.5284(4) 0.0432(16) Uani 1 1 d .
O2 O -0.0934(7) -0.5578(5) -0.5532(4) 0.0410(14) Uani 1 1 d .
O3 O -0.1959(7) -0.2152(6) -0.8628(4) 0.0422(14) Uani 1 1 d .
O4 O -0.4467(7) -0.2914(6) -0.8691(4) 0.0423(14) Uani 1 1 d .
O5 O -0.3032(8) -0.9810(6) -0.5550(5) 0.0547(18) Uani 1 1 d .
O6 O -0.1471(6) -0.8180(5) -0.5577(4) 0.0315(11) 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'
Er Er -0.2586 4.9576 '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'
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 Er1 O3 175.9(2) 4_443 2_445
O4 Er1 O2 91.7(2) 4_443 3_434
O3 Er1 O2 90.1(2) 2_445 3_434
O4 Er1 O1 85.9(2) 4_443 .
O3 Er1 O1 90.9(2) 2_445 .
O2 Er1 O1 154.7(2) 3_434 .
O4 Er1 O6 86.9(2) 4_443 3_434
O3 Er1 O6 89.9(2) 2_445 3_434
O2 Er1 O6 78.0(2) 3_434 3_434
O1 Er1 O6 76.7(2) . 3_434
O4 Er1 O5 84.3(2) 4_443 .
O3 Er1 O5 99.7(2) 2_445 .
O2 Er1 O5 76.4(2) 3_434 .
O1 Er1 O5 128.2(2) . .
O6 Er1 O5 152.6(2) 3_434 .
O4 Er1 O6 96.6(2) 4_443 .
O3 Er1 O6 85.1(2) 2_445 .
O2 Er1 O6 127.7(2) 3_434 .
O1 Er1 O6 77.58(19) . .
O6 Er1 O6 153.70(9) 3_434 .
O5 Er1 O6 53.44(19) . .
O4 Er1 C11 90.3(2) 4_443 .
O3 Er1 C11 92.9(2) 2_445 .
O2 Er1 C11 102.0(2) 3_434 .
O1 Er1 C11 103.1(2) . .
O6 Er1 C11 177.2(2) 3_434 .
O5 Er1 C11 26.6(2) . .
O6 Er1 C11 26.9(2) . .
C7 C1 C6 106.4(7) . .
C7 C1 C5 112.2(8) . .
C6 C1 C5 113.7(8) . .
C7 C1 C2 112.2(8) . .
C6 C1 C2 111.7(7) . .
C5 C1 C2 100.7(7) . .
C8 C2 C9 109.6(9) . .
C8 C2 C3 112.8(8) . .
C9 C2 C3 108.7(8) . .
C8 C2 C1 109.9(8) . .
C9 C2 C1 115.4(8) . .
C3 C2 C1 100.2(7) . .
C10 C3 C4 114.3(7) . .
C10 C3 C2 111.6(7) . .
C4 C3 C2 110.2(7) . .
C10 C3 H3A 106.7 . .
C4 C3 H3A 106.7 . .
C2 C3 H3A 106.7 . .
C3 C4 C5 101.6(7) . .
C3 C4 H4A 111.5 . .
C5 C4 H4A 111.5 . .
C3 C4 H4B 111.5 . .
C5 C4 H4B 111.5 . .
H4A C4 H4B 109.3 . .
C1 C5 C4 105.6(8) . .
C1 C5 H5A 110.6 . .
C4 C5 H5A 110.6 . .
C1 C5 H5B 110.6 . .
C4 C5 H5B 110.6 . .
H5A C5 H5B 108.8 . .
O2 C6 O1 123.8(8) . .
O2 C6 C1 119.1(8) . .
O1 C6 C1 117.0(8) . .
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 . .
O3 C10 O4 122.6(8) . .
O3 C10 C3 118.4(7) . .
O4 C10 C3 119.0(7) . .
O5 C11 O6 121.8(8) . .
O5 C11 Er1 60.2(4) . .
O6 C11 Er1 61.6(4) . .
O5 C11 H11C 118.3 . .
O6 C11 H11C 119.9 . .
Er1 C11 H11C 178.3 . .
C6 O1 Er1 144.7(5) . .
C6 O2 Er1 140.6(6) . 3_534
C10 O3 Er1 141.1(6) . 2_444
C10 O4 Er1 146.5(5) . 4_453
C11 O5 Er1 93.3(5) . .
C11 O6 Er1 134.0(6) . 3_534
C11 O6 Er1 91.5(5) . .
Er1 O6 Er1 122.2(2) 3_534 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O4 2.212(5) 4_443
Er1 O3 2.233(5) 2_445
Er1 O2 2.235(5) 3_434
Er1 O1 2.245(5) .
Er1 O6 2.327(5) 3_434
Er1 O5 2.412(6) .
Er1 O6 2.444(5) .
Er1 C11 2.776(8) .
C1 C7 1.501(12) .
C1 C6 1.521(12) .
C1 C5 1.537(13) .
C1 C2 1.596(12) .
C2 C8 1.499(15) .
C2 C9 1.540(15) .
C2 C3 1.569(12) .
C3 C10 1.507(12) .
C3 C4 1.547(13) .
C3 H3A 0.9800 .
C4 C5 1.605(12) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O2 1.230(10) .
C6 O1 1.266(10) .
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 O3 1.241(9) .
C10 O4 1.269(9) .
C11 O5 1.244(10) .
C11 O6 1.255(9) .
C11 H11C 0.9602 .
O2 Er1 2.235(5) 3_534
O3 Er1 2.233(5) 2_444
O4 Er1 2.212(5) 4_453
O6 Er1 2.327(5) 3_534
