#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/19/7201941.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_7201941
loop_
_publ_author_name
'Hu, Yawei'
'Li, Guanghua'
'Liu, Xiaomin'
'Hu, Bin'
'Bi, Minghui'
'Gao, Lu'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Hydrothermal synthesis and characterization of metal--organic networks
 with helical units in a mixed ligand system
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              888
_journal_paper_doi               10.1039/b800255j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C27 H22 Co N2 O5'
_chemical_formula_sum            'C27 H22 Co N2 O5'
_chemical_formula_weight         513.40
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.852(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7103(11)
_cell_length_b                   10.0679(11)
_cell_length_c                   24.245(3)
_cell_measurement_reflns_used    5859
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.19
_cell_volume                     2370.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16582
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.8143
_exptl_absorpt_correction_T_min  0.7674
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5859
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0521
_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)+(0.0527P)²+2.5431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                3686
_reflns_number_total             5859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800255j.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2370.0(4)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7201941
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 -0.07733(4) 0.61379(4) 0.505582(16) 0.03090(14) Uani 1 1 d . . .
O1 O -0.1504(2) 0.3135(3) 0.82510(9) 0.0499(7) Uani 1 1 d . . .
O2 O -0.1056(2) 0.5408(3) 0.58340(8) 0.0414(6) Uani 1 1 d . . .
O3 O 0.0208(3) 0.3569(3) 0.57389(9) 0.0446(6) Uani 1 1 d . . .
O4 O 0.3825(2) 0.1611(3) 0.96608(9) 0.0446(6) Uani 1 1 d . . .
O5 O 0.2502(2) -0.0178(3) 0.97870(10) 0.0462(6) Uani 1 1 d . . .
N1 N -0.1505(3) 0.8017(3) 0.52019(10) 0.0360(6) Uani 1 1 d . . .
N2 N -0.6426(5) 1.4105(5) 0.7821(2) 0.0934(14) Uani 1 1 d U . .
C1 C -0.1206(3) 0.3399(4) 0.77043(12) 0.0394(8) Uani 1 1 d . . .
C2 C -0.1778(4) 0.4535(4) 0.74808(13) 0.0465(9) Uani 1 1 d . . .
H2 H -0.2308 0.5094 0.7697 0.080 Uiso 1 1 calc . . .
C3 C -0.1556(4) 0.4837(4) 0.69339(13) 0.0433(9) Uani 1 1 d . . .
H3 H -0.1931 0.5608 0.6783 0.080 Uiso 1 1 calc . . .
C4 C -0.0774(3) 0.3994(3) 0.66052(12) 0.0344(7) Uani 1 1 d . . .
C5 C -0.0241(4) 0.2845(4) 0.68369(13) 0.0419(8) Uani 1 1 d . . .
H5 H 0.0271 0.2269 0.6621 0.080 Uiso 1 1 calc . . .
C6 C -0.0458(4) 0.2539(4) 0.73852(14) 0.0469(9) Uani 1 1 d . . .
H6 H -0.0102 0.1760 0.7536 0.080 Uiso 1 1 calc . . .
C7 C -0.0519(3) 0.4350(4) 0.60163(12) 0.0352(7) Uani 1 1 d . . .
C8 C -0.0447(3) 0.2657(4) 0.85916(12) 0.0368(8) Uani 1 1 d . . .
C9 C -0.0802(3) 0.1744(4) 0.89856(12) 0.0359(7) Uani 1 1 d . . .
H9 H -0.1713 0.1477 0.9023 0.080 Uiso 1 1 calc . . .
C10 C 0.0224(3) 0.1228(3) 0.93260(12) 0.0345(7) Uani 1 1 d . . .
H10 H -0.0003 0.0602 0.9592 0.080 Uiso 1 1 calc . . .
C11 C 0.1578(3) 0.1626(3) 0.92781(12) 0.0316(7) Uani 1 1 d . . .
C12 C 0.1894(3) 0.2599(4) 0.88965(13) 0.0398(8) Uani 1 1 d . . .
H12 H 0.2794 0.2907 0.8873 0.080 Uiso 1 1 calc . . .
C13 C 0.0883(4) 0.3119(4) 0.85486(14) 0.0424(8) Uani 1 1 d . . .
H13 H 0.1099 0.3768 0.8291 0.080 Uiso 1 1 calc . . .
C14 C 0.2711(3) 0.0977(4) 0.96048(12) 0.0356(7) Uani 1 1 d . . .
C15 C -0.2456(5) 0.8570(4) 0.48835(16) 0.0581(11) Uani 1 1 d . . .
H15 H -0.2737 0.8118 0.4567 0.080 Uiso 1 1 calc . . .
C16 C -0.3053(5) 0.9773(5) 0.49914(17) 0.0644(13) Uani 1 1 d . . .
H16 H -0.3716 1.0113 0.4749 0.080 Uiso 1 1 calc . . .
C17 C -0.2681(4) 1.0482(4) 0.54558(14) 0.0460(9) Uani 1 1 d . . .
C18 C -0.1680(5) 0.9906(5) 0.57830(18) 0.0657(13) Uani 1 1 d . . .
H18 H -0.1374 1.0342 0.6100 0.080 Uiso 1 1 calc . . .
C19 C -0.1127(4) 0.8699(4) 0.56493(17) 0.0595(12) Uani 1 1 d . . .
H19 H -0.0456 0.8339 0.5882 0.080 Uiso 1 1 calc . . .
C20 C -0.3345(5) 1.1781(4) 0.55962(16) 0.0548(10) Uani 1 1 d . . .
H20A H -0.4027 1.1989 0.5313 0.080 Uiso 1 1 calc . . .
H20B H -0.2650 1.2472 0.5590 0.080 Uiso 1 1 calc . . .
C21 C -0.4042(5) 1.1806(4) 0.61566(17) 0.0569(11) Uani 1 1 d . . .
H21A H -0.4716 1.1096 0.6174 0.080 Uiso 1 1 calc . . .
H21B H -0.3359 1.1658 0.6446 0.080 Uiso 1 1 calc . . .
C22 C -0.4745(5) 1.3122(4) 0.62488(17) 0.0596(11) Uani 1 1 d . . .
H22A H -0.4076 1.3818 0.6185 0.080 Uiso 1 1 calc . . .
H22B H -0.5465 1.3216 0.5970 0.080 Uiso 1 1 calc . . .
C23 C -0.6931(7) 1.4530(7) 0.7372(3) 0.0991(18) Uani 1 1 d U . .
H23 H -0.7669 1.5116 0.7394 0.080 Uiso 1 1 calc . . .
C24 C -0.6481(6) 1.4198(6) 0.6849(2) 0.0874(16) Uani 1 1 d U . .
H24 H -0.6927 1.4534 0.6537 0.080 Uiso 1 1 calc . . .
C25 C -0.5372(4) 1.3367(4) 0.67990(18) 0.0563(10) Uani 1 1 d . . .
C26 C -0.4852(6) 1.2869(6) 0.7283(2) 0.0863(16) Uani 1 1 d U . .
H26 H -0.4128 1.2264 0.7280 0.080 Uiso 1 1 calc . . .
C27 C -0.5411(7) 1.3272(7) 0.7781(3) 0.106(2) Uani 1 1 d U . .
H27 H -0.5035 1.2924 0.8105 0.080 Uiso 1 1 calc . . .
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
O5 Co1 O3 89.88(10) 4_565 3_566 ?
O5 Co1 O2 90.21(10) 4_565 . ?
O3 Co1 O2 165.36(10) 3_566 . ?
O5 Co1 N1 101.98(11) 4_565 . ?
O3 Co1 N1 97.41(10) 3_566 . ?
O2 Co1 N1 96.89(10) . . ?
O5 Co1 O4 164.93(11) 4_565 2_556 ?
O3 Co1 O4 91.31(10) 3_566 2_556 ?
O2 Co1 O4 84.88(10) . 2_556 ?
N1 Co1 O4 92.76(11) . 2_556 ?
O5 Co1 Co1 91.19(8) 4_565 3_566 ?
O3 Co1 Co1 82.66(7) 3_566 3_566 ?
O2 Co1 Co1 82.70(7) . 3_566 ?
N1 Co1 Co1 166.82(8) . 3_566 ?
O4 Co1 Co1 74.07(8) 2_556 3_566 ?
C1 O1 C8 118.1(2) . . ?
C7 O2 Co1 124.4(2) . . ?
C7 O3 Co1 125.3(2) . 3_566 ?
C14 O4 Co1 134.5(2) . 2_546 ?
C14 O5 Co1 114.5(2) . 4_666 ?
C15 N1 C19 116.2(3) . . ?
C15 N1 Co1 122.0(2) . . ?
C19 N1 Co1 121.6(2) . . ?
C23 N2 C27 116.2(6) . . ?
C6 C1 C2 120.9(3) . . ?
C6 C1 O1 122.4(3) . . ?
C2 C1 O1 116.5(3) . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 C7 121.4(3) . . ?
C3 C4 C7 119.9(3) . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.3(3) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
O3 C7 O2 124.9(3) . . ?
O3 C7 C4 117.6(3) . . ?
O2 C7 C4 117.6(3) . . ?
C9 C8 C13 121.6(3) . . ?
C9 C8 O1 116.9(3) . . ?
C13 C8 O1 121.4(3) . . ?
C8 C9 C10 118.6(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 118.8(3) . . ?
C10 C11 C14 121.5(3) . . ?
C12 C11 C14 119.6(3) . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 118.8(3) . . ?
C8 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
O4 C14 O5 124.8(3) . . ?
O4 C14 C11 117.3(3) . . ?
O5 C14 C11 117.9(3) . . ?
N1 C15 C16 123.9(3) . . ?
N1 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 115.4(4) . . ?
C18 C17 C20 122.7(4) . . ?
C16 C17 C20 121.9(4) . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
N1 C19 C18 123.1(4) . . ?
N1 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C17 C20 C21 114.5(3) . . ?
C17 C20 H20A 108.6 . . ?
C21 C20 H20A 108.6 . . ?
C17 C20 H20B 108.6 . . ?
C21 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C20 110.7(3) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C25 C22 C21 117.9(4) . . ?
C25 C22 H22A 107.8 . . ?
C21 C22 H22A 107.8 . . ?
C25 C22 H22B 107.8 . . ?
C21 C22 H22B 107.8 . . ?
H22A C22 H22B 107.2 . . ?
N2 C23 C24 125.6(6) . . ?
N2 C23 H23 117.2 . . ?
C24 C23 H23 117.2 . . ?
C25 C24 C23 119.1(6) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 C24 115.4(5) . . ?
C26 C25 C22 123.8(4) . . ?
C24 C25 C22 120.7(4) . . ?
C25 C26 C27 119.7(5) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
N2 C27 C26 123.9(6) . . ?
N2 C27 H27 118.0 . . ?
C26 C27 H27 118.0 . . ?
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 O5 2.032(2) 4_565 ?
Co1 O3 2.033(2) 3_566 ?
Co1 O2 2.047(2) . ?
Co1 N1 2.053(3) . ?
Co1 O4 2.059(2) 2_556 ?
Co1 Co1 2.7550(9) 3_566 ?
O1 C1 1.387(4) . ?
O1 C8 1.393(4) . ?
O2 C7 1.263(4) . ?
O3 C7 1.258(4) . ?
O3 Co1 2.033(2) 3_566 ?
O4 C14 1.261(4) . ?
O4 Co1 2.059(2) 2_546 ?
O5 C14 1.262(4) . ?
O5 Co1 2.032(2) 4_666 ?
N1 C15 1.318(4) . ?
N1 C19 1.331(4) . ?
N2 C23 1.262(7) . ?
N2 C27 1.299(8) . ?
C1 C6 1.375(5) . ?
C1 C2 1.379(5) . ?
C2 C3 1.380(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(5) . ?
C4 C7 1.496(4) . ?
C5 C6 1.384(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.373(4) . ?
C8 C13 1.378(5) . ?
C9 C10 1.385(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(5) . ?
C11 C14 1.496(4) . ?
C12 C13 1.388(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.369(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(5) . ?
C17 C20 1.500(5) . ?
C18 C19 1.369(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.527(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.508(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C25 1.495(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.389(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.366(7) . ?
C26 C27 1.392(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
