#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:17:34 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179622 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/86/4508658.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4508658
loop_
_publ_author_name
'Kumar, D. Krishna'
'Das, Amitava'
'Dastidar, Parthasarathi'
_publ_section_title
;
 One-Dimensional Chains, Two-Dimensional Corrugated Sheets Having a
 Cross-Linked Helix in Metal−Organic Frameworks:  Exploring
 Hydrogen-Bond Capable Backbones and Ligating Topologies in Mixed Ligand
 Systems
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1903
_journal_paper_doi               10.1021/cg0600344
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C15 H19 Co N3 O9'
_chemical_formula_weight         444.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.831(2)
_cell_angle_beta                 95.276(3)
_cell_angle_gamma                90.161(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8921(11)
_cell_length_b                   10.2130(14)
_cell_length_c                   11.6733(15)
_cell_measurement_temperature    100(2)
_cell_volume                     905.4(2)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'PLATON, 'MERCURY 1.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'BRUKER SMART CCD AREA DETECTOR'
_diffrn_measurement_method       PHI-OMEGA
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5123
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0447P)²+6.3137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.2042
_reflns_number_gt                2374
_reflns_number_total             3845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0600344sup4.cif
_cod_data_source_block           kkb370dm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508658
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.0000 1.5000 0.5000 0.0249(3) Uani 1 2 d S
Co2 Co 0.5000 0.5000 0.0000 0.0246(3) Uani 1 2 d S
C4 C 0.1291(9) 1.1117(7) 0.1646(6) 0.0294(15) Uani 1 1 d .
N1 N 0.0264(8) 1.3260(6) 0.3464(5) 0.0312(13) Uani 1 1 d .
C2 C 0.0411(10) 1.3369(7) 0.2354(7) 0.0399(19) Uani 1 1 d .
H2 H 0.0138 1.4194 0.2193 0.048 Uiso 1 1 calc R
C3 C 0.0926(10) 1.2372(7) 0.1445(7) 0.0361(17) Uani 1 1 d .
H3 H 0.1031 1.2529 0.0704 0.043 Uiso 1 1 calc R
C5 C 0.1115(11) 1.0969(7) 0.2775(7) 0.043(2) Uani 1 1 d .
H5 H 0.1349 1.0146 0.2950 0.051 Uiso 1 1 calc R
C6 C 0.0599(12) 1.2030(8) 0.3630(7) 0.045(2) Uani 1 1 d .
H6 H 0.0471 1.1892 0.4375 0.054 Uiso 1 1 calc R
N7 N 0.1907(7) 1.0021(5) 0.0811(5) 0.0302(13) Uani 1 1 d .
H7 H 0.1893 0.9250 0.0980 0.036 Uiso 1 1 calc R
C8 C 0.2527(8) 1.0042(7) -0.0242(6) 0.0279(15) Uani 1 1 d .
O9 O 0.2421(7) 1.1008(5) -0.0664(5) 0.0424(14) Uani 1 1 d .
C10 C 0.3380(9) 0.8782(6) -0.0842(6) 0.0274(15) Uani 1 1 d .
C11 C 0.3776(10) 0.8640(7) -0.2001(7) 0.0360(17) Uani 1 1 d .
H11 H 0.3514 0.9316 -0.2386 0.043 Uiso 1 1 calc R
C12 C 0.4562(10) 0.7488(7) -0.2576(7) 0.0373(18) Uani 1 1 d .
H12 H 0.4875 0.7390 -0.3341 0.045 Uiso 1 1 calc R
C13 C 0.4883(9) 0.6467(7) -0.1988(6) 0.0313(16) Uani 1 1 d .
H13 H 0.5365 0.5672 -0.2391 0.038 Uiso 1 1 calc R
N14 N 0.4520(8) 0.6594(5) -0.0865(5) 0.0306(13) Uani 1 1 d .
C15 C 0.3827(8) 0.7736(6) -0.0314(6) 0.0248(14) Uani 1 1 d .
H15 H 0.3626 0.7848 0.0477 0.030 Uiso 1 1 calc R
O16 O 0.2438(6) 0.5021(5) 0.0385(5) 0.0316(11) Uani 1 1 d .
H16B H 0.2164 0.5805 0.0657 0.047 Uiso 1 1 calc R
O17 O 0.4518(6) 0.3503(5) -0.1619(4) 0.0294(11) Uani 1 1 d .
C18 C 0.3105(9) 0.3064(6) -0.2143(6) 0.0289(15) Uani 1 1 d .
O19 O 0.1695(6) 0.3592(5) -0.1896(4) 0.0333(11) Uani 1 1 d .
C20 C 0.3022(9) 0.1836(7) -0.3166(6) 0.0306(16) Uani 1 1 d .
H20 H 0.2132 0.1214 -0.3232 0.037 Uiso 1 1 calc R
C22 C 0.5598(8) 0.2421(7) -0.4052(6) 0.0266(14) Uani 1 1 d .
C21 C 0.4104(9) 0.1558(7) -0.3983(7) 0.0342(17) Uani 1 1 d .
H21 H 0.3919 0.0750 -0.4572 0.041 Uiso 1 1 calc R
O23 O 0.7047(6) 0.1966(5) -0.3904(5) 0.0420(13) Uani 1 1 d .
O24 O 0.5304(7) 0.3521(5) -0.4311(5) 0.0435(14) Uani 1 1 d .
O25 O 0.8650(8) 0.2440(6) 0.8397(6) 0.0364(13) Uani 1 1 d .
O26 O 0.2620(6) 1.5049(5) 0.5320(6) 0.0400(13) Uani 1 1 d .
H26 H 0.2925 1.4365 0.5518 0.060 Uiso 1 1 calc R
O27 O 0.0318(6) 1.6363(5) 0.3932(4) 0.0295(11) Uani 1 1 d .
H27B H 0.1211 1.6802 0.4165 0.044 Uiso 1 1 calc R
H27A H -0.027(10) 1.650(8) 0.320(8) 0.050 Uiso 1 1 d .
H26A H 0.326(17) 1.563(13) 0.502(12) 0.12(5) Uiso 1 1 d .
H16A H 0.214(8) 0.480(6) -0.028(6) 0.009(17) Uiso 1 1 d .
H25 H 0.802(11) 0.241(8) 0.783(8) 0.04(3) Uiso 1 1 d .
H25A H 0.958(13) 0.259(10) 0.840(9) 0.06(4) Uiso 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
O26 Co1 O26 180.000(1) 2_586 .
O26 Co1 O27 92.9(2) 2_586 .
O26 Co1 O27 87.1(2) . .
O26 Co1 O27 87.1(2) 2_586 2_586
O26 Co1 O27 92.9(2) . 2_586
O27 Co1 O27 180.00(16) . 2_586
O26 Co1 N1 92.6(2) 2_586 .
O26 Co1 N1 87.4(2) . .
O27 Co1 N1 90.6(2) . .
O27 Co1 N1 89.4(2) 2_586 .
O26 Co1 N1 87.4(2) 2_586 2_586
O26 Co1 N1 92.6(2) . 2_586
O27 Co1 N1 89.4(2) . 2_586
O27 Co1 N1 90.6(2) 2_586 2_586
N1 Co1 N1 180.0(3) . 2_586
O17 Co2 O17 180.00(19) . 2_665
O17 Co2 O16 86.5(2) . 2_665
O17 Co2 O16 93.5(2) 2_665 2_665
O17 Co2 O16 93.5(2) . .
O17 Co2 O16 86.5(2) 2_665 .
O16 Co2 O16 180.0 2_665 .
O17 Co2 N14 91.9(2) . .
O17 Co2 N14 88.1(2) 2_665 .
O16 Co2 N14 90.0(2) 2_665 .
O16 Co2 N14 90.0(2) . .
O17 Co2 N14 88.1(2) . 2_665
O17 Co2 N14 91.9(2) 2_665 2_665
O16 Co2 N14 90.0(2) 2_665 2_665
O16 Co2 N14 90.0(2) . 2_665
N14 Co2 N14 180.0(2) . 2_665
C5 C4 C3 117.1(7) . .
C5 C4 N7 118.1(6) . .
C3 C4 N7 124.8(7) . .
C6 N1 C2 114.6(6) . .
C6 N1 Co1 120.3(5) . .
C2 N1 Co1 124.0(5) . .
N1 C2 C3 125.4(7) . .
N1 C2 H2 117.3 . .
C3 C2 H2 117.3 . .
C2 C3 C4 118.7(7) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C6 C5 C4 120.0(7) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
N1 C6 C5 124.1(7) . .
N1 C6 H6 117.9 . .
C5 C6 H6 117.9 . .
C8 N7 C4 127.3(6) . .
C8 N7 H7 116.3 . .
C4 N7 H7 116.3 . .
O9 C8 N7 123.3(6) . .
O9 C8 C10 121.5(6) . .
N7 C8 C10 115.2(5) . .
C11 C10 C15 117.3(6) . .
C11 C10 C8 118.2(6) . .
C15 C10 C8 124.5(6) . .
C12 C11 C10 119.4(6) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C11 C12 C13 118.9(7) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
N14 C13 C12 122.4(6) . .
N14 C13 H13 118.8 . .
C12 C13 H13 118.8 . .
C15 N14 C13 117.5(6) . .
C15 N14 Co2 121.1(4) . .
C13 N14 Co2 121.4(4) . .
N14 C15 C10 124.4(6) . .
N14 C15 H15 117.8 . .
C10 C15 H15 117.8 . .
Co2 O16 H16B 109.5 . .
Co2 O16 H16A 91(5) . .
H16B O16 H16A 109.1 . .
C18 O17 Co2 127.3(5) . .
O17 C18 O19 125.2(6) . 1
O17 C18 O19 125.2(6) . .
O19 C18 O19 0.0(7) 1 .
O17 C18 C20 119.1(6) . .
O19 C18 C20 115.6(6) 1 .
O19 C18 C20 115.6(6) . .
O19 O19 C18 0(10) 1 .
C21 C20 C18 125.4(7) . .
C21 C20 H20 117.3 . .
C18 C20 H20 117.3 . .
O23 C22 O24 124.8(6) . .
O23 C22 C21 117.7(6) . .
O24 C22 C21 117.4(6) . .
C20 C21 C22 125.9(7) . .
C20 C21 H21 117.0 . .
C22 C21 H21 117.0 . .
H25 O25 H25A 121(10) . .
Co1 O26 H26 109.5 . .
Co1 O26 H26A 119(8) . .
H26 O26 H26A 128.4 . .
Co1 O27 H27B 109.5 . .
Co1 O27 H27A 135(5) . .
H27B O27 H27A 115.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O26 2.066(5) 2_586
Co1 O26 2.066(5) .
Co1 O27 2.121(4) .
Co1 O27 2.121(4) 2_586
Co1 N1 2.204(6) .
Co1 N1 2.204(6) 2_586
Co2 O17 2.107(5) .
Co2 O17 2.107(5) 2_665
Co2 O16 2.110(5) 2_665
Co2 O16 2.110(5) .
Co2 N14 2.142(5) .
Co2 N14 2.142(5) 2_665
C4 C5 1.383(10) .
C4 C3 1.387(9) .
C4 N7 1.404(9) .
N1 C6 1.343(9) .
N1 C2 1.344(10) .
C2 C3 1.363(10) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C5 C6 1.363(11) .
C5 H5 0.9300 .
C6 H6 0.9300 .
N7 C8 1.370(9) .
N7 H7 0.8600 .
C8 O9 1.210(8) .
C8 C10 1.493(9) .
C10 C11 1.388(10) .
C10 C15 1.394(9) .
C11 C12 1.376(10) .
C11 H11 0.9300 .
C12 C13 1.399(9) .
C12 H12 0.9300 .
C13 N14 1.343(9) .
C13 H13 0.9300 .
N14 C15 1.326(8) .
C15 H15 0.9300 .
O16 H16B 0.8200 .
O16 H16A 0.76(7) .
O17 C18 1.245(8) .
C18 O19 1.263(8) 1
C18 O19 1.263(8) .
C18 C20 1.490(10) .
O19 O19 0.000(9) 1
C20 C21 1.317(10) .
C20 H20 0.9300 .
C22 O23 1.249(8) .
C22 O24 1.253(8) .
C22 C21 1.491(10) .
C21 H21 0.9300 .
O25 H25 0.78(9) .
O25 H25A 0.75(10) .
O26 H26 0.8200 .
O26 H26A 0.94(14) .
O27 H27B 0.8200 .
O27 H27A 0.97(9) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7 O25 0.86 2.09 2.937(8) 166.2 2_666
O16 H16B O25 0.82 1.99 2.799(8) 167.8 2_666
O25 H25 O23 0.78(9) 2.03(9) 2.785(9) 161(8) 1_556
O25 H25A O19 0.75(10) 2.06(11) 2.760(8) 156(10) 1_656
O26 H26 O24 0.82 2.08 2.702(7) 132.2 1_566
O26 H26A O24 0.94(14) 1.80(14) 2.725(8) 170(12) 2_675
O27 H27A O19 0.97(9) 1.79(9) 2.746(7) 166(7) 2_575
O27 H27B O23 0.82 1.96 2.695(7) 149.2 2_675
C15 H15 O25 0.93 2.38 3.142(8) 138.9 2_666
O16 H16A O19 0.76(7) 1.98(7) 2.698(8) 158(6) 1
