#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:27:03 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180435 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/04/7210497.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_7210497
loop_
_publ_author_name
'Wu, Jing-Yun'
'Huang, Sheng-Ming'
_publ_section_title
;
 Homochiral transition-metal camphorate coordination architectures
 containing "piperazine--pyridine" ligands
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              2062
_journal_page_last               2070
_journal_paper_doi               10.1039/c0ce00552e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C26 H34 Co2 N4 O7'
_chemical_formula_weight         632.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 120.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.088(4)
_cell_length_b                   12.195(2)
_cell_length_c                   12.630(3)
_cell_measurement_reflns_used    3374
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      3.12
_cell_volume                     2791.7(13)
_computing_cell_refinement       'Bruker SAINT'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8990
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4429
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0478
_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)+(0.0496P)²+9.4461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                3543
_reflns_number_total             4429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00552e.txt
_cod_data_source_block           cpd4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2791.7(10)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7210497
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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
_atom_site_disorder_group
Co1 Co 0.28887(6) 0.71291(7) 0.29561(10) 0.0408(3) Uani 1 1 d . .
Co2 Co 0.29087(7) 0.97983(8) 0.30108(12) 0.0502(4) Uani 1 1 d . .
O1 O 0.3764(4) 0.6053(6) 0.2722(6) 0.0436(17) Uani 1 1 d . .
O2 O 0.2572(4) 0.5780(6) 0.1945(6) 0.0459(18) Uani 1 1 d . .
O3 O 0.2583(4) 0.1151(6) 0.1961(7) 0.0498(19) Uani 1 1 d . .
O4 O 0.3761(4) 0.0828(6) 0.2778(7) 0.0465(18) Uani 1 1 d . .
O5 O 0.32217(15) 0.8462(7) 0.2594(3) 0.0370(8) Uani 1 1 d . .
H101 H 0.3699 0.8480 0.2627 0.055 Uiso 1 1 d R .
O6 O 0.1873(3) 0.7573(5) 0.2592(6) 0.0495(17) Uani 1 1 d . .
O7 O 0.1916(4) 0.9371(6) 0.2731(8) 0.071(2) Uani 1 1 d . .
N1 N 0.4615(4) 1.0491(7) 0.8692(8) 0.0436(19) Uani 1 1 d . .
N2 N 0.4602(4) 0.6822(6) 0.8680(7) 0.044(2) Uani 1 1 d . .
N3 N 0.3438(5) 1.0080(7) 0.4847(8) 0.053(3) Uani 1 1 d . .
N4 N 0.3451(4) 0.6909(7) 0.4821(7) 0.046(2) Uani 1 1 d . .
C1 C 0.3212(5) 0.4421(9) 0.1460(8) 0.045(3) Uani 1 1 d . .
C2 C 0.3510(3) 0.3435(11) 0.2378(5) 0.0546(19) Uani 1 1 d . .
C3 C 0.3291(5) 0.2438(8) 0.1548(7) 0.041(2) Uani 1 1 d . .
H3 H 0.3668 0.2314 0.1329 0.049 Uiso 1 1 calc R .
C4 C 0.2545(7) 0.2751(12) 0.0340(10) 0.085(4) Uani 1 1 d . .
H4A H 0.2584 0.2640 -0.0385 0.102 Uiso 1 1 calc R .
H4B H 0.2139 0.2313 0.0263 0.102 Uiso 1 1 calc R .
C5 C 0.2430(6) 0.3967(10) 0.0500(9) 0.080(4) Uani 1 1 d . .
H5A H 0.2092 0.4052 0.0801 0.096 Uiso 1 1 calc R .
H5B H 0.2231 0.4354 -0.0278 0.096 Uiso 1 1 calc R .
C6 C 0.3195(6) 0.5460(9) 0.2081(9) 0.044(3) Uani 1 1 d . .
C7 C 0.3218(5) 0.1411(9) 0.2140(9) 0.042(2) Uani 1 1 d . .
C8 C 0.3636(4) 0.4574(8) 0.0806(7) 0.071(2) Uani 1 1 d . .
H8A H 0.3403 0.5132 0.0187 0.107 Uiso 1 1 calc R .
H8B H 0.3643 0.3897 0.0424 0.107 Uiso 1 1 calc R .
H8C H 0.4133 0.4791 0.1389 0.107 Uiso 1 1 calc R .
C9 C 0.4355(3) 0.3438(11) 0.3207(6) 0.064(2) Uani 1 1 d . .
H9A H 0.4575 0.3347 0.2709 0.096 Uiso 1 1 calc R .
H9B H 0.4505 0.2847 0.3789 0.096 Uiso 1 1 calc R .
H9C H 0.4512 0.4123 0.3642 0.096 Uiso 1 1 calc R .
C10 C 0.3180(2) 0.3420(11) 0.3226(4) 0.0353(12) Uani 1 1 d . .
H10A H 0.3422 0.3964 0.3858 0.053 Uiso 1 1 calc R .
H10B H 0.3253 0.2709 0.3597 0.053 Uiso 1 1 calc R .
H10C H 0.2662 0.3577 0.2748 0.053 Uiso 1 1 calc R .
C11 C 0.1597(2) 0.8495(10) 0.2553(4) 0.0345(11) Uani 1 1 d . .
C12 C 0.0810(2) 0.8531(11) 0.2261(6) 0.0535(15) Uani 1 1 d . .
H12A H 0.0784 0.8940 0.2888 0.080 Uiso 1 1 calc R .
H12B H 0.0636 0.7798 0.2233 0.080 Uiso 1 1 calc R .
H12C H 0.0507 0.8879 0.1477 0.080 Uiso 1 1 calc R .
C13 C 0.5410(6) 1.0816(10) 0.9525(11) 0.023(3) Uiso 0.50 1 d P 1
H13A H 0.5688 1.0387 0.9254 0.028 Uiso 0.50 1 calc PR 1
H13B H 0.5443 1.1572 0.9319 0.028 Uiso 0.50 1 calc PR 1
C14 C 0.4286(7) 1.0778(11) 0.9501(12) 0.031(3) Uiso 0.50 1 d P 1
H14A H 0.4052 1.1488 0.9221 0.038 Uiso 0.50 1 calc PR 1
H14B H 0.3892 1.0255 0.9286 0.038 Uiso 0.50 1 calc PR 1
C13' C 0.5346(8) 1.0197(14) 0.9261(13) 0.037(4) Uiso 0.50 1 d P 2
H13C H 0.5582 1.0657 0.8935 0.044 Uiso 0.50 1 calc PR 2
H13D H 0.5372 0.9448 0.9029 0.044 Uiso 0.50 1 calc PR 2
C14' C 0.4168(9) 1.0278(14) 0.9223(13) 0.025(3) Uiso 0.50 1 d P 2
H14C H 0.3904 0.9594 0.8894 0.030 Uiso 0.50 1 calc PR 2
H14D H 0.3805 1.0858 0.8986 0.030 Uiso 0.50 1 calc PR 2
C15 C 0.4183(5) 1.0340(8) 0.5486(9) 0.043(2) Uani 1 1 d . .
H15 H 0.4422 1.0418 0.5043 0.051 Uiso 1 1 calc R .
C16 C 0.4574(5) 1.0483(8) 0.6705(9) 0.039(2) Uani 1 1 d . .
H16 H 0.5072 1.0664 0.7086 0.047 Uiso 1 1 calc R .
C17 C 0.4235(5) 1.0360(7) 0.7424(10) 0.040(2) Uani 1 1 d . .
C18 C 0.3466(6) 1.0098(10) 0.6768(10) 0.061(4) Uani 1 1 d . .
H18 H 0.3203 1.0018 0.7172 0.073 Uiso 1 1 calc R .
C19 C 0.3135(5) 0.9971(12) 0.5527(10) 0.068(4) Uani 1 1 d . .
H19 H 0.2637 0.9785 0.5113 0.081 Uiso 1 1 calc R .
C20 C 0.5414(7) 0.6537(12) 0.9470(12) 0.020(3) Uiso 0.50 1 d P 1
H20A H 0.5463 0.5748 0.9451 0.024 Uiso 0.50 1 calc PR 1
H20B H 0.5670 0.6859 0.9091 0.024 Uiso 0.50 1 calc PR 1
C20' C 0.5333(6) 0.7164(13) 0.9242(10) 0.033(3) Uiso 0.50 1 d P 2
H20C H 0.5350 0.7952 0.9156 0.039 Uiso 0.50 1 calc PR 2
H20D H 0.5569 0.6821 0.8839 0.039 Uiso 0.50 1 calc PR 2
C21 C 0.4243(4) 0.6851(9) 0.9362(8) 0.054(3) Uani 1 1 d . .
H21A H 0.4080 0.7599 0.9334 0.064 Uiso 1 1 calc R .
H21B H 0.3802 0.6405 0.8922 0.064 Uiso 1 1 calc R .
C22 C 0.4152(5) 0.6743(8) 0.5480(8) 0.044(3) Uani 1 1 d . .
H22 H 0.4401 0.6634 0.5058 0.053 Uiso 1 1 calc R .
C23 C 0.4567(5) 0.6711(7) 0.6744(8) 0.038(2) Uani 1 1 d . .
H23 H 0.5074 0.6600 0.7142 0.046 Uiso 1 1 calc R .
C24 C 0.4223(5) 0.6846(7) 0.7422(8) 0.037(2) Uani 1 1 d . .
C25 C 0.3464(5) 0.6971(11) 0.6720(8) 0.053(3) Uani 1 1 d . .
H25 H 0.3197 0.7010 0.7119 0.063 Uiso 1 1 calc R .
C26 C 0.3095(5) 0.7037(12) 0.5472(8) 0.056(3) Uani 1 1 d . .
H26 H 0.2590 0.7173 0.5047 0.068 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
O5 Co1 O2 126.6(3) . .
O5 Co1 O6 101.2(2) . .
O2 Co1 O6 96.1(3) . .
O5 Co1 N4 108.6(3) . .
O2 Co1 N4 116.1(3) . .
O6 Co1 N4 102.8(3) . .
O5 Co1 O1 92.0(2) . .
O2 Co1 O1 59.6(2) . .
O6 Co1 O1 155.4(3) . .
N4 Co1 O1 92.3(3) . .
O5 Co2 O7 101.8(2) . .
O5 Co2 O3 124.3(3) . 1_565
O7 Co2 O3 97.1(3) . 1_565
O5 Co2 N3 113.0(3) . .
O7 Co2 N3 99.3(3) . .
O3 Co2 N3 114.8(3) 1_565 .
O5 Co2 O4 91.6(2) . 1_565
O7 Co2 O4 157.0(3) . 1_565
O3 Co2 O4 59.9(3) 1_565 1_565
N3 Co2 O4 92.5(3) . 1_565
O5 Co2 C7 110.0(3) . 1_565
O7 Co2 C7 127.7(4) . 1_565
O3 Co2 C7 30.6(3) 1_565 1_565
N3 Co2 C7 104.8(3) . 1_565
O4 Co2 C7 29.4(3) 1_565 1_565
C6 O1 Co1 81.7(6) . .
C6 O2 Co1 100.4(7) . .
C7 O3 Co2 96.5(7) . 1_545
C7 O4 Co2 82.8(6) . 1_545
Co1 O5 Co2 115.64(14) . .
C11 O6 Co1 131.7(6) . .
C11 O7 Co2 133.5(6) . .
C13' N1 C17 113.9(9) . .
C13' N1 C14' 122.6(11) . .
C17 N1 C14' 112.9(9) . .
C13' N1 C13 32.2(8) . .
C17 N1 C13 128.1(8) . .
C14' N1 C13 118.9(9) . .
C13' N1 C14 118.5(10) . .
C17 N1 C14 127.1(8) . .
C14' N1 C14 26.3(7) . .
C13 N1 C14 101.2(8) . .
C24 N2 C20' 115.2(8) . .
C24 N2 C21 122.2(7) . .
C20' N2 C21 118.8(8) . .
C24 N2 C20 124.3(8) . .
C20' N2 C20 31.7(7) . .
C21 N2 C20 112.5(8) . .
C19 N3 C15 115.3(8) . .
C19 N3 Co2 124.3(7) . .
C15 N3 Co2 120.2(7) . .
C22 N4 C26 115.3(8) . .
C22 N4 Co1 124.3(7) . .
C26 N4 Co1 120.1(6) . .
C6 C1 C8 111.2(8) . .
C6 C1 C2 111.7(8) . .
C8 C1 C2 112.1(6) . .
C6 C1 C5 114.0(8) . .
C8 C1 C5 107.7(8) . .
C2 C1 C5 99.7(9) . .
C3 C2 C9 108.1(8) . .
C3 C2 C10 112.6(9) . .
C9 C2 C10 107.7(4) . .
C3 C2 C1 103.9(5) . .
C9 C2 C1 112.9(9) . .
C10 C2 C1 111.7(8) . .
C7 C3 C2 113.3(7) . .
C7 C3 C4 112.1(9) . .
C2 C3 C4 106.0(8) . .
C5 C4 C3 104.7(10) . .
C4 C5 C1 105.6(10) . .
O1 C6 O2 118.4(10) . .
O1 C6 C1 123.0(9) . .
O2 C6 C1 118.6(9) . .
O4 C7 O3 120.7(11) . .
O4 C7 C3 120.5(9) . .
O3 C7 C3 118.8(10) . .
O4 C7 Co2 67.8(6) . 1_545
O3 C7 Co2 52.9(5) . 1_545
C3 C7 Co2 171.6(8) . 1_545
O7 C11 O6 125.1(4) . .
O7 C11 C12 117.1(9) . .
O6 C11 C12 117.9(10) . .
C14 C13 N1 126.7(12) 2_657 .
C13 C14 N1 124.8(12) 2_657 .
N1 C13' C14' 117.2(13) . 2_657
N1 C14' C13' 112.8(12) . 2_657
C16 C15 N3 123.3(10) . .
C15 C16 C17 120.4(9) . .
N1 C17 C16 122.9(8) . .
N1 C17 C18 120.7(9) . .
C16 C17 C18 116.4(9) . .
C19 C18 C17 117.1(10) . .
N3 C19 C18 127.4(9) . .
C21 C20 N2 117.2(10) 2_657 .
N2 C20' C21 110.4(9) . 2_657
C20 C21 N2 121.1(9) 2_657 .
C20 C21 C20' 30.9(8) 2_657 2_657
N2 C21 C20' 121.3(8) . 2_657
N4 C22 C23 126.4(9) . .
C22 C23 C24 119.4(9) . .
N2 C24 C25 123.1(8) . .
N2 C24 C23 122.4(8) . .
C25 C24 C23 114.6(8) . .
C26 C25 C24 122.6(9) . .
C25 C26 N4 121.5(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 1.916(8) .
Co1 O2 1.978(7) .
Co1 O6 2.021(7) .
Co1 N4 2.042(7) .
Co1 O1 2.403(7) .
Co2 O5 1.930(8) .
Co2 O7 2.005(6) .
Co2 O3 2.006(8) 1_565
Co2 N3 2.024(8) .
Co2 O4 2.331(7) 1_565
Co2 C7 2.497(12) 1_565
O1 C6 1.275(13) .
O2 C6 1.296(11) .
O3 C7 1.278(11) .
O3 Co2 2.006(8) 1_545
O4 C7 1.234(13) .
O4 Co2 2.331(7) 1_545
O6 C11 1.256(12) .
O7 C11 1.221(13) .
N1 C13' 1.375(17) .
N1 C17 1.386(13) .
N1 C14' 1.432(17) .
N1 C13 1.507(14) .
N1 C14 1.540(15) .
N2 C24 1.366(11) .
N2 C20' 1.390(14) .
N2 C21 1.408(11) .
N2 C20 1.516(14) .
N3 C19 1.314(12) .
N3 C15 1.387(12) .
N4 C22 1.288(12) .
N4 C26 1.377(11) .
C1 C6 1.500(15) .
C1 C8 1.509(10) .
C1 C2 1.562(14) .
C1 C5 1.566(14) .
C2 C3 1.514(15) .
C2 C9 1.538(7) .
C2 C10 1.545(6) .
C3 C7 1.506(15) .
C3 C4 1.579(13) .
C4 C5 1.533(11) .
C7 Co2 2.497(12) 1_545
C11 C12 1.505(6) .
C13 C14 1.058(16) 2_657
C14 C13 1.058(16) 2_657
C13' C14' 1.65(2) 2_657
C14' C13' 1.65(2) 2_657
C15 C16 1.336(13) .
C16 C17 1.423(13) .
C17 C18 1.430(14) .
C18 C19 1.359(14) .
C20 C21 1.325(15) 2_657
C20' C21 1.563(14) 2_657
C21 C20 1.325(15) 2_657
C21 C20' 1.563(14) 2_657
C22 C23 1.375(13) .
C23 C24 1.386(13) .
C24 C25 1.385(13) .
C25 C26 1.357(12) .
