#------------------------------------------------------------------------------
#$Date: 2019-11-28 16:14:21 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/82/7238211.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_7238211
loop_
_publ_author_name
'Wu, Jing-Yun'
'Huang, Sheng-Ming'
'Chiang, Ming-Hsi'
_publ_section_title
;
 Hydro(solvo)thermal synthesis of homochiral metal--camphorate
 coordination polymers
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3909
_journal_paper_doi               10.1039/c000872a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C10 H14 Co O4'
_chemical_formula_weight         257.14
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 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                 104.120(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7699(4)
_cell_length_b                   12.5368(7)
_cell_length_c                   12.7550(6)
_cell_measurement_temperature    296(2)
_cell_volume                     1049.85(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6574
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3044
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0551
_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)+(0.0503P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                1859
_reflns_number_total             3044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000872a.txt
_cod_data_source_block           i9506
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7238211
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Co1 Co 0.29093(18) 0.06718(9) 0.24110(9) 0.0352(4) Uani 1 1 d .
Co2 Co -0.20214(18) -0.02155(8) 0.24587(10) 0.0364(4) Uani 1 1 d .
O1 O -0.2883(9) 0.5105(5) -0.0977(5) 0.0435(18) Uani 1 1 d .
O2 O -0.5822(9) 0.4227(5) -0.1297(5) 0.0478(19) Uani 1 1 d .
O3 O 0.1689(11) 0.2139(6) 0.2267(5) 0.056(2) Uani 1 1 d .
O4 O -0.0640(10) 0.0943(5) 0.1839(5) 0.0470(19) Uani 1 1 d .
O5 O 0.2727(10) -0.0546(5) 0.3353(5) 0.0470(19) Uani 1 1 d .
O6 O -0.0126(10) -0.1442(5) 0.2653(5) 0.0414(17) Uani 1 1 d .
O7 O 0.4173(9) -0.3997(5) 0.6909(5) 0.0411(18) Uani 1 1 d .
O8 O 0.1658(10) -0.4892(6) 0.5949(5) 0.051(2) Uani 1 1 d .
C1 C -0.3646(14) 0.4083(8) 0.0456(7) 0.039(3) Uani 1 1 d .
C2 C -0.2745(16) 0.2914(8) 0.0505(8) 0.044(3) Uani 1 1 d .
C3 C -0.1734(14) 0.2777(8) 0.1728(7) 0.041(3) Uani 1 1 d .
H3 H -0.2807 0.2589 0.2090 0.049 Uiso 1 1 calc R
C4 C -0.0935(16) 0.3874(8) 0.2126(8) 0.053(3) Uani 1 1 d .
H4A H 0.0541 0.3884 0.2280 0.064 Uiso 1 1 calc R
H4B H -0.1343 0.4054 0.2782 0.064 Uiso 1 1 calc R
C5 C -0.1844(14) 0.4681(8) 0.1221(7) 0.052(3) Uani 1 1 d .
H5A H -0.0835 0.4890 0.0836 0.062 Uiso 1 1 calc R
H5B H -0.2324 0.5314 0.1520 0.062 Uiso 1 1 calc R
C6 C -0.4126(15) 0.4507(7) -0.0689(7) 0.037(3) Uani 1 1 d .
C7 C -0.0161(17) 0.1917(8) 0.1965(7) 0.041(3) Uani 1 1 d .
C8 C -0.5544(17) 0.4111(10) 0.0914(9) 0.084(4) Uani 1 1 d .
H8A H -0.5891 0.4838 0.1024 0.126 Uiso 1 1 calc R
H8B H -0.5268 0.3737 0.1591 0.126 Uiso 1 1 calc R
H8C H -0.6661 0.3774 0.0414 0.126 Uiso 1 1 calc R
C9 C -0.4435(17) 0.2079(9) 0.0139(8) 0.075(4) Uani 1 1 d .
H9A H -0.5354 0.2108 0.0604 0.113 Uiso 1 1 calc R
H9B H -0.3839 0.1381 0.0175 0.113 Uiso 1 1 calc R
H9C H -0.5167 0.2227 -0.0591 0.113 Uiso 1 1 calc R
C10 C -0.1218(16) 0.2792(9) -0.0177(8) 0.059(4) Uani 1 1 d .
H10A H -0.1863 0.2953 -0.0917 0.089 Uiso 1 1 calc R
H10B H -0.0722 0.2072 -0.0126 0.089 Uiso 1 1 calc R
H10C H -0.0100 0.3272 0.0078 0.089 Uiso 1 1 calc R
C11 C 0.2812(14) -0.2439(8) 0.3589(7) 0.036(2) Uani 1 1 d .
C12 C 0.283(2) -0.2593(9) 0.4805(8) 0.065(4) Uani 1 1 d .
C13 C 0.3509(14) -0.3796(7) 0.4974(7) 0.040(3) Uani 1 1 d .
H13 H 0.4982 -0.3829 0.5046 0.047 Uiso 1 1 calc R
C14 C 0.247(2) -0.4370(12) 0.3946(8) 0.103(5) Uani 1 1 d .
H14A H 0.1334 -0.4791 0.4051 0.124 Uiso 1 1 calc R
H14B H 0.3421 -0.4838 0.3710 0.124 Uiso 1 1 calc R
C15 C 0.171(2) -0.3452(10) 0.3090(8) 0.080(4) Uani 1 1 d .
H15A H 0.2051 -0.3617 0.2412 0.096 Uiso 1 1 calc R
H15B H 0.0248 -0.3364 0.2956 0.096 Uiso 1 1 calc R
C16 C 0.1682(17) -0.1399(9) 0.3166(7) 0.037(3) Uani 1 1 d .
C17 C 0.3079(15) -0.4260(9) 0.5982(7) 0.039(3) Uani 1 1 d .
C18 C 0.4984(17) -0.2406(11) 0.3465(11) 0.090(5) Uani 1 1 d .
H18A H 0.4974 -0.2256 0.2726 0.135 Uiso 1 1 calc R
H18B H 0.5625 -0.3083 0.3670 0.135 Uiso 1 1 calc R
H18C H 0.5726 -0.1857 0.3922 0.135 Uiso 1 1 calc R
C19 C 0.446(2) -0.1868(11) 0.5570(9) 0.107(6) Uani 1 1 d .
H19A H 0.4195 -0.1134 0.5369 0.161 Uiso 1 1 calc R
H19B H 0.5793 -0.2060 0.5503 0.161 Uiso 1 1 calc R
H19C H 0.4375 -0.1966 0.6304 0.161 Uiso 1 1 calc R
C20 C 0.0870(15) -0.2369(9) 0.5093(9) 0.063(4) Uani 1 1 d .
H20A H 0.1027 -0.2492 0.5852 0.095 Uiso 1 1 calc R
H20B H -0.0169 -0.2832 0.4687 0.095 Uiso 1 1 calc R
H20C H 0.0487 -0.1640 0.4926 0.095 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
O1 Co1 O5 107.5(3) 2_545 .
O1 Co1 O7 105.3(2) 2_545 2_656
O5 Co1 O7 95.7(3) . 2_656
O1 Co1 O3 109.7(3) 2_545 .
O5 Co1 O3 133.0(3) . .
O7 Co1 O3 101.0(3) 2_656 .
O1 Co1 O4 89.3(2) 2_545 .
O5 Co1 O4 95.1(3) . .
O7 Co1 O4 158.3(3) 2_656 .
O3 Co1 O4 58.3(3) . .
O2 Co2 O6 99.2(3) 2_445 .
O2 Co2 O4 107.4(3) 2_445 .
O6 Co2 O4 105.3(3) . .
O2 Co2 O8 136.3(3) 2_445 2_556
O6 Co2 O8 96.5(3) . 2_556
O4 Co2 O8 107.3(3) . 2_556
O2 Co2 O7 94.6(2) 2_445 2_556
O6 Co2 O7 152.5(2) . 2_556
O4 Co2 O7 93.0(2) . 2_556
O8 Co2 O7 57.8(2) 2_556 2_556
C6 O1 Co1 129.8(6) . 2
C6 O2 Co2 140.2(6) . 2_455
C7 O3 Co1 100.6(7) . .
C7 O4 Co2 141.7(7) . .
C7 O4 Co1 83.7(6) . .
Co2 O4 Co1 108.3(3) . .
C16 O5 Co1 130.9(6) . .
C16 O6 Co2 124.0(6) . .
C17 O7 Co1 129.6(6) . 2_646
C17 O7 Co2 83.3(6) . 2_546
Co1 O7 Co2 110.0(3) 2_646 2_546
C17 O8 Co2 101.0(6) . 2_546
C6 C1 C8 110.9(8) . .
C6 C1 C5 112.8(8) . .
C8 C1 C5 110.6(8) . .
C6 C1 C2 110.7(8) . .
C8 C1 C2 110.8(9) . .
C5 C1 C2 100.7(7) . .
C10 C2 C9 108.6(10) . .
C10 C2 C3 111.8(9) . .
C9 C2 C3 110.0(9) . .
C10 C2 C1 112.5(8) . .
C9 C2 C1 111.6(8) . .
C3 C2 C1 102.3(8) . .
C7 C3 C4 114.1(8) . .
C7 C3 C2 113.7(8) . .
C4 C3 C2 105.6(8) . .
C3 C4 C5 107.4(8) . .
C4 C5 C1 105.2(8) . .
O1 C6 O2 124.2(8) . .
O1 C6 C1 119.6(8) . .
O2 C6 C1 116.2(9) . .
O3 C7 O4 117.5(9) . .
O3 C7 C3 120.9(9) . .
O4 C7 C3 121.6(10) . .
C18 C11 C15 111.4(9) . .
C18 C11 C16 110.6(8) . .
C15 C11 C16 114.0(8) . .
C18 C11 C12 109.6(9) . .
C15 C11 C12 101.3(8) . .
C16 C11 C12 109.6(8) . .
C20 C12 C11 115.6(9) . .
C20 C12 C19 105.7(9) . .
C11 C12 C19 112.3(10) . .
C20 C12 C13 113.3(10) . .
C11 C12 C13 100.7(8) . .
C19 C12 C13 109.4(10) . .
C17 C13 C14 114.4(9) . .
C17 C13 C12 112.0(8) . .
C14 C13 C12 106.2(9) . .
C13 C14 C15 104.8(10) . .
C11 C15 C14 105.9(9) . .
O6 C16 O5 124.5(9) . .
O6 C16 C11 119.3(9) . .
O5 C16 C11 116.1(9) . .
O8 C17 O7 117.8(9) . .
O8 C17 C13 121.9(8) . .
O7 C17 C13 120.3(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.959(7) 2_545
Co1 O5 1.965(6) .
Co1 O7 1.997(6) 2_656
Co1 O3 2.006(7) .
Co1 O4 2.359(6) .
Co2 O2 1.939(6) 2_445
Co2 O6 1.979(6) .
Co2 O4 1.992(7) .
Co2 O8 2.026(6) 2_556
Co2 O7 2.383(6) 2_556
O1 C6 1.247(10) .
O1 Co1 1.959(7) 2
O2 C6 1.269(10) .
O2 Co2 1.939(6) 2_455
O3 C7 1.249(11) .
O4 C7 1.263(11) .
O5 C16 1.272(11) .
O6 C16 1.241(10) .
O7 C17 1.276(10) .
O7 Co1 1.997(6) 2_646
O7 Co2 2.383(6) 2_546
O8 C17 1.240(11) .
O8 Co2 2.026(6) 2_546
C1 C6 1.513(11) .
C1 C8 1.537(12) .
C1 C5 1.556(12) .
C1 C2 1.583(13) .
C2 C10 1.512(13) .
C2 C9 1.537(14) .
C2 C3 1.553(12) .
C3 C7 1.494(13) .
C3 C4 1.519(13) .
C4 C5 1.545(12) .
C11 C18 1.517(13) .
C11 C15 1.530(15) .
C11 C16 1.540(13) .
C11 C12 1.560(14) .
C12 C20 1.486(15) .
C12 C19 1.571(15) .
C12 C13 1.577(14) .
C13 C17 1.503(12) .
C13 C14 1.510(13) .
C14 C15 1.583(17) .
