#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180144 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/41/7104129.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_7104129
loop_
_publ_author_name
'Zhang, Jian'
'Bu, Xianhui'
_publ_section_title
;
 Absolute helicity induction in three-dimensional homochiral
 frameworks.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              206
_journal_page_last               208
_journal_paper_doi               10.1039/b816742g
_journal_volume                  34
_journal_year                    2008
_chemical_absolute_configuration rm
_chemical_formula_sum            'C22 H24 Co2 N2 O9'
_chemical_formula_weight         578.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_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                 110.1950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.95430(10)
_cell_length_b                   13.3217(2)
_cell_length_c                   10.53710(10)
_cell_measurement_reflns_used    398
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.06
_cell_volume                     1179.66(2)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      273(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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11273
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  .8500
_exptl_absorpt_correction_T_min  .6500
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             590
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4393
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0489P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                3719
_reflns_number_total             4393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816742g.txt
_cod_data_source_block           1D_702688
_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_sg_symbol_H-M      P2(1)
_cod_database_code               7104129
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.52814(7) 0.26407(4) 0.06858(6) 0.02254(16) Uani 1 1 d . . .
Co2 Co 0.65440(7) 0.09015(5) 0.31213(6) 0.02185(16) Uani 1 1 d . . .
O1W O 0.4397(5) 0.4038(3) 0.0345(4) 0.0423(10) Uani 1 1 d . . .
H1WA H 0.5105 0.4443 0.0710 0.063 Uiso 1 1 calc R . .
O1 O -0.2559(4) 0.0540(2) 0.1583(3) 0.0295(8) Uani 1 1 d . . .
O2 O -0.2745(4) 0.2016(3) 0.0569(4) 0.0355(9) Uani 1 1 d . . .
O3 O 0.4424(4) 0.1652(2) 0.1713(3) 0.0272(8) Uani 1 1 d . . .
O4 O 0.4456(4) 0.0056(2) 0.2180(3) 0.0290(8) Uani 1 1 d . . .
O5 O 0.3998(5) 0.0723(3) 0.8781(4) 0.0477(10) Uani 1 1 d . . .
O6 O 0.4114(4) 0.2381(2) 0.8657(3) 0.0337(8) Uani 1 1 d . . .
O7 O 0.8082(4) 0.2042(2) 0.3819(3) 0.0277(8) Uani 1 1 d . . .
O8 O 0.6775(4) 0.3326(2) 0.2518(3) 0.0349(8) Uani 1 1 d . . .
N1 N 0.5634(5) 0.1174(3) 0.4750(4) 0.0297(10) Uani 1 1 d . . .
N2 N 1.1808(5) 0.4870(3) 0.5650(4) 0.0269(9) Uani 1 1 d . . .
C1 C -0.0814(5) 0.0875(4) 0.0332(4) 0.0283(10) Uani 1 1 d . . .
C2 C 0.0854(7) 0.1272(5) 0.1312(6) 0.0540(18) Uani 1 1 d . . .
C3 C 0.1964(5) 0.0726(4) 0.0675(5) 0.0263(11) Uani 1 1 d . . .
H3A H 0.1844 0.1068 -0.0179 0.032 Uiso 1 1 calc R . .
C4 C 0.1368(8) -0.0309(5) 0.0335(9) 0.077(2) Uani 1 1 d . . .
H4A H 0.1991 -0.0783 0.1010 0.092 Uiso 1 1 calc R . .
H4B H 0.1389 -0.0508 -0.0545 0.092 Uiso 1 1 calc R . .
C5 C -0.0472(9) -0.0237(6) 0.0330(9) 0.080(2) Uani 1 1 d . . .
H5A H -0.1207 -0.0556 -0.0469 0.096 Uiso 1 1 calc R . .
H5B H -0.0564 -0.0559 0.1126 0.096 Uiso 1 1 calc R . .
C6 C -0.1111(9) 0.1361(6) -0.1065(7) 0.075(2) Uani 1 1 d . . .
H6A H -0.2115 0.1137 -0.1688 0.112 Uiso 1 1 calc R . .
H6B H -0.0276 0.1170 -0.1394 0.112 Uiso 1 1 calc R . .
H6C H -0.1125 0.2078 -0.0982 0.112 Uiso 1 1 calc R . .
C7 C 0.0993(10) 0.2465(5) 0.1199(9) 0.088(3) Uani 1 1 d . . .
H7A H 0.2013 0.2685 0.1801 0.132 Uiso 1 1 calc R . .
H7B H 0.0168 0.2785 0.1440 0.132 Uiso 1 1 calc R . .
H7C H 0.0883 0.2641 0.0287 0.132 Uiso 1 1 calc R . .
C8 C 0.1151(7) 0.1096(10) 0.2691(6) 0.123(5) Uani 1 1 d . . .
H8A H 0.1088 0.0389 0.2840 0.185 Uiso 1 1 calc R . .
H8B H 0.0374 0.1443 0.2965 0.185 Uiso 1 1 calc R . .
H8C H 0.2196 0.1335 0.3209 0.185 Uiso 1 1 calc R . .
C9 C -0.2148(5) 0.1154(4) 0.0860(4) 0.0262(11) Uani 1 1 d . . .
C10 C 0.3702(5) 0.0800(4) 0.1553(4) 0.0242(10) Uani 1 1 d . . .
C11 C 0.5131(6) 0.0409(4) 0.5283(5) 0.0354(13) Uani 1 1 d . . .
H11A H 0.5112 -0.0222 0.4899 0.042 Uiso 1 1 calc R . .
C12 C 0.4624(6) 0.0487(4) 0.6388(5) 0.0313(12) Uani 1 1 d . . .
H12A H 0.4305 -0.0079 0.6743 0.038 Uiso 1 1 calc R . .
C13 C 0.4604(6) 0.1416(4) 0.6943(5) 0.0287(11) Uani 1 1 d . . .
C14 C 0.5073(6) 0.2227(4) 0.6376(5) 0.0358(13) Uani 1 1 d . . .
H14A H 0.5065 0.2868 0.6723 0.043 Uiso 1 1 calc R . .
C15 C 0.5560(6) 0.2079(4) 0.5278(5) 0.0366(13) Uani 1 1 d . . .
H15A H 0.5851 0.2637 0.4886 0.044 Uiso 1 1 calc R . .
C16 C 0.4174(6) 0.1505(4) 0.8217(5) 0.0288(11) Uani 1 1 d . . .
C17 C 1.0696(7) 0.5165(4) 0.4509(5) 0.0367(13) Uani 1 1 d . . .
H17A H 1.0785 0.5806 0.4193 0.044 Uiso 1 1 calc R . .
C18 C 0.9425(6) 0.4589(4) 0.3767(5) 0.0320(12) Uani 1 1 d . . .
H18A H 0.8668 0.4841 0.2985 0.038 Uiso 1 1 calc R . .
C19 C 0.9296(6) 0.3636(4) 0.4201(5) 0.0282(12) Uani 1 1 d . . .
C20 C 1.0469(6) 0.3307(4) 0.5365(5) 0.0360(13) Uani 1 1 d . . .
H20A H 1.0443 0.2655 0.5673 0.043 Uiso 1 1 calc R . .
C21 C 1.1677(7) 0.3951(4) 0.6066(5) 0.0396(14) Uani 1 1 d . . .
H21A H 1.2432 0.3728 0.6868 0.048 Uiso 1 1 calc R . .
C22 C 0.7940(6) 0.2959(3) 0.3439(5) 0.0237(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'
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
O2 Co1 O1W 132.76(15) 1_655 . ?
O2 Co1 O3 105.68(14) 1_655 . ?
O1W Co1 O3 120.14(15) . . ?
O2 Co1 O6 90.51(14) 1_655 1_554 ?
O1W Co1 O6 86.69(14) . 1_554 ?
O3 Co1 O6 107.26(13) . 1_554 ?
O2 Co1 O8 86.71(14) 1_655 . ?
O1W Co1 O8 81.40(14) . . ?
O3 Co1 O8 91.70(14) . . ?
O6 Co1 O8 160.87(13) 1_554 . ?
O7 Co2 O1 93.41(13) . 1_655 ?
O7 Co2 N2 91.27(14) . 2_746 ?
O1 Co2 N2 87.20(14) 1_655 2_746 ?
O7 Co2 O4 163.14(13) . . ?
O1 Co2 O4 91.58(13) 1_655 . ?
N2 Co2 O4 105.05(15) 2_746 . ?
O7 Co2 N1 88.92(14) . . ?
O1 Co2 N1 176.28(15) 1_655 . ?
N2 Co2 N1 89.85(15) 2_746 . ?
O4 Co2 N1 86.99(14) . . ?
O7 Co2 O3 103.01(13) . . ?
O1 Co2 O3 93.14(12) 1_655 . ?
N2 Co2 O3 165.66(15) 2_746 . ?
O4 Co2 O3 60.61(12) . . ?
N1 Co2 O3 89.15(13) . . ?
O7 Co2 C10 133.69(15) . . ?
O1 Co2 C10 92.90(13) 1_655 . ?
N2 Co2 C10 134.85(17) 2_746 . ?
O4 Co2 C10 29.80(15) . . ?
N1 Co2 C10 87.57(14) . . ?
O3 Co2 C10 30.81(14) . . ?
Co1 O1W H1WA 109.5 . . ?
C9 O1 Co2 126.0(3) . 1_455 ?
C9 O2 Co1 132.5(3) . 1_455 ?
C10 O3 Co1 140.5(3) . . ?
C10 O3 Co2 88.0(3) . . ?
Co1 O3 Co2 104.97(14) . . ?
C10 O4 Co2 93.1(3) . . ?
C16 O6 Co1 117.7(3) . 1_556 ?
C22 O7 Co2 128.8(3) . . ?
C22 O8 Co1 128.8(3) . . ?
C11 N1 C15 116.5(4) . . ?
C11 N1 Co2 119.1(3) . . ?
C15 N1 Co2 124.4(3) . . ?
C21 N2 C17 116.8(4) . . ?
C21 N2 Co2 121.7(3) . 2_756 ?
C17 N2 Co2 120.7(3) . 2_756 ?
C5 C1 C9 115.0(5) . . ?
C5 C1 C6 112.2(5) . . ?
C9 C1 C6 110.2(4) . . ?
C5 C1 C2 100.5(5) . . ?
C9 C1 C2 111.2(4) . . ?
C6 C1 C2 107.1(5) . . ?
C8 C2 C3 116.5(6) . . ?
C8 C2 C1 114.7(6) . . ?
C3 C2 C1 99.3(4) . . ?
C8 C2 C7 104.6(8) . . ?
C3 C2 C7 110.7(5) . . ?
C1 C2 C7 111.3(5) . . ?
C4 C3 C10 114.6(4) . . ?
C4 C3 C2 108.0(5) . . ?
C10 C3 C2 112.3(4) . . ?
C4 C3 H3A 107.1 . . ?
C10 C3 H3A 107.1 . . ?
C2 C3 H3A 107.1 . . ?
C3 C4 C5 102.9(5) . . ?
C3 C4 H4A 111.2 . . ?
C5 C4 H4A 111.2 . . ?
C3 C4 H4B 111.2 . . ?
C5 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
C1 C5 C4 105.0(5) . . ?
C1 C5 H5A 110.7 . . ?
C4 C5 H5A 110.7 . . ?
C1 C5 H5B 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 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 . . ?
O1 C9 O2 123.6(4) . . ?
O1 C9 C1 119.4(4) . . ?
O2 C9 C1 116.9(4) . . ?
O4 C10 O3 118.3(4) . . ?
O4 C10 C3 121.7(4) . . ?
O3 C10 C3 120.0(4) . . ?
O4 C10 Co2 57.1(2) . . ?
O3 C10 Co2 61.2(2) . . ?
C3 C10 Co2 176.9(3) . . ?
N1 C11 C12 123.9(5) . . ?
N1 C11 H11A 118.1 . . ?
C12 C11 H11A 118.1 . . ?
C13 C12 C11 118.7(5) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C14 C13 C12 118.3(4) . . ?
C14 C13 C16 122.2(5) . . ?
C12 C13 C16 119.3(4) . . ?
C13 C14 C15 119.0(5) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
N1 C15 C14 123.4(5) . . ?
N1 C15 H15A 118.3 . . ?
C14 C15 H15A 118.3 . . ?
O5 C16 O6 125.0(4) . . ?
O5 C16 C13 118.1(4) . . ?
O6 C16 C13 116.8(4) . . ?
N2 C17 C18 124.4(5) . . ?
N2 C17 H17A 117.8 . . ?
C18 C17 H17A 117.8 . . ?
C19 C18 C17 118.5(5) . . ?
C19 C18 H18A 120.7 . . ?
C17 C18 H18A 120.7 . . ?
C18 C19 C20 117.7(4) . . ?
C18 C19 C22 121.6(4) . . ?
C20 C19 C22 120.7(4) . . ?
C21 C20 C19 119.6(5) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
N2 C21 C20 122.9(5) . . ?
N2 C21 H21A 118.6 . . ?
C20 C21 H21A 118.6 . . ?
O8 C22 O7 125.6(4) . . ?
O8 C22 C19 118.8(4) . . ?
O7 C22 C19 115.6(4) . . ?
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 O2 1.995(3) 1_655 ?
Co1 O1W 2.006(3) . ?
Co1 O3 2.018(3) . ?
Co1 O6 2.059(3) 1_554 ?
Co1 O8 2.137(3) . ?
Co2 O7 2.012(3) . ?
Co2 O1 2.099(3) 1_655 ?
Co2 N2 2.103(4) 2_746 ?
Co2 O4 2.114(3) . ?
Co2 N1 2.169(4) . ?
Co2 O3 2.205(3) . ?
Co2 C10 2.514(4) . ?
O1W H1WA 0.8200 . ?
O1 C9 1.257(5) . ?
O1 Co2 2.099(3) 1_455 ?
O2 C9 1.259(5) . ?
O2 Co1 1.995(3) 1_455 ?
O3 C10 1.289(6) . ?
O4 C10 1.251(6) . ?
O5 C16 1.236(6) . ?
O6 C16 1.264(6) . ?
O6 Co1 2.059(3) 1_556 ?
O7 C22 1.278(6) . ?
O8 C22 1.253(6) . ?
N1 C11 1.317(6) . ?
N1 C15 1.339(6) . ?
N2 C21 1.320(6) . ?
N2 C17 1.328(6) . ?
N2 Co2 2.103(4) 2_756 ?
C1 C5 1.513(9) . ?
C1 C9 1.528(6) . ?
C1 C6 1.545(8) . ?
C1 C2 1.585(8) . ?
C2 C8 1.403(9) . ?
C2 C3 1.558(7) . ?
C2 C7 1.602(9) . ?
C3 C4 1.478(8) . ?
C3 C10 1.514(6) . ?
C3 H3A 0.9800 . ?
C4 C5 1.649(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 C12 1.392(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.371(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.370(7) . ?
C13 C16 1.523(6) . ?
C14 C15 1.384(7) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C17 C18 1.372(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.368(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.382(6) . ?
C19 C22 1.503(6) . ?
C20 C21 1.379(7) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
