#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:00:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179088 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/50/4305015.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_4305015
loop_
_publ_author_name
'Jian Zhang'
'Emily Chew'
'Shumei Chen'
'Jimmy T. H. Pham'
'Xianhui Bu'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
California State University, Long Beach
1250 Bellflower Boulevard, Long Beach, CA 90840
;
_publ_contact_author_email       xbu@csulb.edu
_publ_contact_author_name        'Xianhui Bu'
_publ_section_title
;
Three-Dimensional Homochiral Transition-Metal Camphorate Architectures
Directed by a Flexible Auxiliary Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3495
_journal_page_last               3497
_journal_paper_doi               10.1021/ic800195u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C33 H41 Co2 N2 O8'
_chemical_formula_weight         711.54
_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                 107.527(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0677(5)
_cell_length_b                   12.3768(3)
_cell_length_c                   14.1151(4)
_cell_measurement_reflns_used    3122
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.10
_cell_measurement_theta_min      2.24
_cell_volume                     3176.48(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12899
_diffrn_reflns_theta_full        22.30
_diffrn_reflns_theta_max         22.30
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .09
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0522
_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)+(0.0902P)²+4.8273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                1390
_reflns_number_total             2030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800195u-file003_5.cif
_cod_data_source_block           4a
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3176.47(14)
_cod_database_code               4305015
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.17121(5) 0.23479(7) 0.00029(6) 0.0502(4) Uani 1 1 d . . .
O1 O 0.1591(2) 0.2641(3) -0.1424(3) 0.0530(11) Uani 1 1 d . . .
O2 O 0.2271(3) 0.6026(3) -0.4666(3) 0.0598(12) Uani 1 1 d . . .
O3 O 0.2730(3) 0.3122(3) -0.1369(3) 0.0520(11) Uani 1 1 d . . .
O4 O 0.1150(3) 0.6384(4) -0.4674(3) 0.0622(13) Uani 1 1 d . . .
C5 C 0.1671(5) 0.5703(5) -0.4554(4) 0.0550(18) Uani 1 1 d . . .
C6 C 0.2053(4) 0.2991(5) -0.1817(5) 0.0477(16) Uani 1 1 d . . .
N1 N 0.0987(3) 0.1066(4) -0.0365(4) 0.0504(14) Uani 1 1 d . . .
C8 C 0.1781(4) 0.3242(5) -0.2925(4) 0.0510(17) Uani 1 1 d . . .
H8A H 0.1330 0.2824 -0.3214 0.061 Uiso 1 1 calc R . .
C9 C 0.1582(4) 0.4551(5) -0.4260(4) 0.0547(18) Uani 1 1 d . . .
C10 C 0.1593(4) 0.4449(5) -0.3155(5) 0.066(2) Uani 1 1 d . . .
C11 C 0.0313(4) 0.1223(6) -0.0977(5) 0.0622(19) Uani 1 1 d . . .
H11A H 0.0138 0.1927 -0.1096 0.075 Uiso 1 1 calc R . .
C12 C 0.1198(4) 0.0063(6) -0.0198(5) 0.0604(19) Uani 1 1 d . . .
H12A H 0.1661 -0.0066 0.0247 0.072 Uiso 1 1 calc R . .
C13 C 0.2162(5) 0.5198(5) -0.2492(5) 0.083(3) Uani 1 1 d . . .
H13A H 0.2152 0.5131 -0.1819 0.125 Uiso 1 1 calc R . .
H13B H 0.2052 0.5931 -0.2710 0.125 Uiso 1 1 calc R . .
H13C H 0.2642 0.5008 -0.2527 0.125 Uiso 1 1 calc R . .
C14 C 0.0105(4) -0.0663(6) -0.1288(5) 0.0579(19) Uani 1 1 d . . .
C15 C -0.0140(4) 0.0381(6) -0.1446(5) 0.065(2) Uani 1 1 d . . .
H15A H -0.0608 0.0526 -0.1868 0.078 Uiso 1 1 calc R . .
C17 C 0.0786(4) -0.0814(5) -0.0635(5) 0.063(2) Uani 1 1 d . . .
H17A H 0.0972 -0.1509 -0.0485 0.075 Uiso 1 1 calc R . .
C18 C 0.2206(5) 0.3814(6) -0.4314(7) 0.097(3) Uani 1 1 d . . .
H18A H 0.2086 0.3467 -0.4959 0.117 Uiso 1 1 calc R . .
H18B H 0.2654 0.4229 -0.4217 0.117 Uiso 1 1 calc R . .
C19 C 0.2314(5) 0.2976(6) -0.3507(5) 0.078(2) Uani 1 1 d . . .
H19A H 0.2816 0.2994 -0.3073 0.094 Uiso 1 1 calc R . .
H19B H 0.2214 0.2260 -0.3796 0.094 Uiso 1 1 calc R . .
C20 C 0.0000 -0.2218(7) -0.2500 0.079(4) Uani 1 2 d S . .
H20A H 0.0000 -0.2970 -0.2500 0.095 Uiso 1 2 calc SR . .
C21 C 0.0906(6) 0.4070(8) -0.4991(8) 0.141(4) Uani 1 1 d . . .
H21A H 0.0941 0.4143 -0.5653 0.212 Uiso 1 1 calc R . .
H21B H 0.0476 0.4441 -0.4943 0.212 Uiso 1 1 calc R . .
H21C H 0.0872 0.3318 -0.4843 0.212 Uiso 1 1 calc R . .
C22 C -0.0360(4) -0.1575(6) -0.1866(5) 0.075(2) Uani 1 1 d . . .
H22A H -0.0483 -0.2062 -0.1401 0.090 Uiso 1 1 calc R . .
H22B H -0.0817 -0.1276 -0.2292 0.090 Uiso 1 1 calc R . .
C1 C 0.0838(5) 0.4714(8) -0.3000(7) 0.107(3) Uani 1 1 d . . .
H1A H 0.0879 0.4662 -0.2307 0.160 Uiso 1 1 calc R . .
H1B H 0.0475 0.4210 -0.3369 0.160 Uiso 1 1 calc R . .
H1C H 0.0693 0.5434 -0.3229 0.160 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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
O3 Co1 O1 154.18(19) 7 . ?
O3 Co1 O4 99.96(17) 7 6_566 ?
O1 Co1 O4 100.26(17) . 6_566 ?
O3 Co1 N1 98.11(19) 7 . ?
O1 Co1 N1 91.19(19) . . ?
O4 Co1 N1 106.9(2) 6_566 . ?
O3 Co1 O2 88.78(16) 7 6_566 ?
O1 Co1 O2 87.19(16) . 6_566 ?
O4 Co1 O2 60.83(18) 6_566 6_566 ?
N1 Co1 O2 167.0(2) . 6_566 ?
O3 Co1 C5 95.02(18) 7 6_566 ?
O1 Co1 C5 94.27(18) . 6_566 ?
O4 Co1 C5 30.5(2) 6_566 6_566 ?
N1 Co1 C5 137.3(3) . 6_566 ?
O2 Co1 C5 30.32(19) 6_566 6_566 ?
C6 O1 Co1 129.0(4) . . ?
C5 O2 Co1 85.4(4) . 6_565 ?
C6 O3 Co1 127.9(4) . 7 ?
C5 O4 Co1 95.6(4) . 6_565 ?
O2 C5 O4 118.2(6) . . ?
O2 C5 C9 120.9(7) . . ?
O4 C5 C9 120.9(7) . . ?
O2 C5 Co1 64.3(3) . 6_565 ?
O4 C5 Co1 53.9(3) . 6_565 ?
C9 C5 Co1 174.6(6) . 6_565 ?
O1 C6 O3 124.9(6) . . ?
O1 C6 C8 117.2(6) . . ?
O3 C6 C8 117.9(6) . . ?
C12 N1 C11 116.3(6) . . ?
C12 N1 Co1 122.6(5) . . ?
C11 N1 Co1 119.6(4) . . ?
C19 C8 C6 115.6(6) . . ?
C19 C8 C10 104.2(5) . . ?
C6 C8 C10 113.5(5) . . ?
C19 C8 H8A 107.7 . . ?
C6 C8 H8A 107.7 . . ?
C10 C8 H8A 107.7 . . ?
C5 C9 C21 109.2(6) . . ?
C5 C9 C18 113.5(6) . . ?
C21 C9 C18 104.4(7) . . ?
C5 C9 C10 112.5(5) . . ?
C21 C9 C10 113.8(7) . . ?
C18 C9 C10 103.1(5) . . ?
C13 C10 C8 112.6(6) . . ?
C13 C10 C1 107.7(6) . . ?
C8 C10 C1 109.8(6) . . ?
C13 C10 C9 111.1(6) . . ?
C8 C10 C9 102.7(5) . . ?
C1 C10 C9 112.9(6) . . ?
N1 C11 C15 122.7(7) . . ?
N1 C11 H11A 118.6 . . ?
C15 C11 H11A 118.6 . . ?
N1 C12 C17 124.6(7) . . ?
N1 C12 H12A 117.7 . . ?
C17 C12 H12A 117.7 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C14 C15 116.6(6) . . ?
C17 C14 C22 123.2(7) . . ?
C15 C14 C22 120.1(7) . . ?
C14 C15 C11 119.9(7) . . ?
C14 C15 H15A 120.0 . . ?
C11 C15 H15A 120.0 . . ?
C14 C17 C12 119.8(7) . . ?
C14 C17 H17A 120.1 . . ?
C12 C17 H17A 120.1 . . ?
C19 C18 C9 107.8(6) . . ?
C19 C18 H18A 110.1 . . ?
C9 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
C9 C18 H18B 110.1 . . ?
H18A C18 H18B 108.5 . . ?
C18 C19 C8 107.3(6) . . ?
C18 C19 H19A 110.2 . . ?
C8 C19 H19A 110.2 . . ?
C18 C19 H19B 110.2 . . ?
C8 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C22 C20 C22 116.3(8) 2_554 . ?
C22 C20 H20A 121.8 2_554 . ?
C22 C20 H20A 121.8 . . ?
C9 C21 H21A 109.5 . . ?
C9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 C14 114.6(6) . . ?
C20 C22 H22A 108.6 . . ?
C14 C22 H22A 108.6 . . ?
C20 C22 H22B 108.6 . . ?
C14 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C10 C1 H1A 109.5 . . ?
C10 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C10 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.988(4) 7 ?
Co1 O1 1.990(4) . ?
Co1 O4 2.028(5) 6_566 ?
Co1 N1 2.066(5) . ?
Co1 O2 2.260(4) 6_566 ?
Co1 C5 2.499(7) 6_566 ?
O1 C6 1.252(7) . ?
O2 C5 1.266(8) . ?
O2 Co1 2.260(4) 6_565 ?
O3 C6 1.265(7) . ?
O3 Co1 1.988(4) 7 ?
O4 C5 1.275(8) . ?
O4 Co1 2.028(5) 6_565 ?
C5 C9 1.509(9) . ?
C5 Co1 2.499(7) 6_565 ?
C6 C8 1.524(8) . ?
N1 C12 1.304(8) . ?
N1 C11 1.329(8) . ?
C8 C19 1.524(9) . ?
C8 C10 1.547(8) . ?
C8 H8A 0.9800 . ?
C9 C21 1.510(10) . ?
C9 C18 1.520(10) . ?
C9 C10 1.559(9) . ?
C10 C13 1.517(9) . ?
C10 C1 1.555(10) . ?
C11 C15 1.387(9) . ?
C11 H11A 0.9300 . ?
C12 C17 1.372(9) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C17 1.361(9) . ?
C14 C15 1.370(9) . ?
C14 C22 1.514(9) . ?
C15 H15A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.507(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C22 1.508(8) 2_554 ?
C20 C22 1.508(8) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
