#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:01:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179876 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/72/7017273.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_7017273
loop_
_publ_author_name
'Jia, Junhua'
'Athwal, Harprit Singh'
'Blake, Alexander J.'
'Champness, Neil R.'
'Hubberstey, Peter'
'Schröder, Martin'
_publ_section_title
;
 Increasing nuclearity of secondary building units in porous cobalt(ii)
 metal-organic frameworks: Variation in structure and H(2) adsorption.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12342
_journal_page_last               12349
_journal_paper_doi               10.1039/c1dt10901d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C13 H7 N O4 Co, 2(C3 H7 N O)'
_chemical_formula_sum            'C19 H21 Co N3 O6'
_chemical_formula_weight         446.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'geometrically placed+difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.793(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.850(2)
_cell_length_b                   13.853(2)
_cell_length_c                   13.944(2)
_cell_measurement_reflns_used    1190
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      2.4
_cell_volume                     2078.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.078
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11203
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS V2.10; Sheldrick, 1996)'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.608
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.88
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    'riding model+rigid rotor for Me groups'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4644
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.083P)²+8.342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.181
_refine_ls_wR_factor_ref         0.197
_reflns_number_gt                3461
_reflns_number_total             4644
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c1dt10901d.txt
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2078.0(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7017273
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co1 Co 0.10650(5) 0.55813(4) 0.04996(5) 0.01397(19) Uani 1 1 d .
N1 N -0.7138(3) 0.6062(3) 0.0970(3) 0.0182(8) Uani 1 1 d .
O1 O 0.0393(3) 0.6333(3) 0.1386(3) 0.0234(8) Uani 1 1 d .
O2 O -0.1264(3) 0.5385(2) 0.0573(3) 0.0239(8) Uani 1 1 d .
O3 O 0.0159(3) 0.8546(2) 0.4247(3) 0.0220(8) Uani 1 1 d .
O4 O -0.1583(3) 0.9437(3) 0.3504(3) 0.0232(8) Uani 1 1 d .
C1 C -0.6242(5) 0.5404(4) 0.1120(4) 0.0248(11) Uani 1 1 d .
H1A H -0.6458 0.4739 0.1037 0.030 Uiso 1 1 calc R
C2 C -0.5017(5) 0.5665(4) 0.1391(4) 0.0248(11) Uani 1 1 d .
H2A H -0.4410 0.5182 0.1486 0.030 Uiso 1 1 calc R
C3 C -0.4675(4) 0.6637(4) 0.1524(4) 0.0205(10) Uani 1 1 d .
C4 C -0.5608(4) 0.7307(4) 0.1392(4) 0.0229(11) Uani 1 1 d .
H4A H -0.5416 0.7975 0.1494 0.028 Uiso 1 1 calc R
C5 C -0.6808(4) 0.6995(4) 0.1112(4) 0.0223(11) Uani 1 1 d .
H5A H -0.7432 0.7464 0.1016 0.027 Uiso 1 1 calc R
C6 C -0.0854(4) 0.7351(4) 0.2401(4) 0.0179(10) Uani 1 1 d .
H6A H 0.0008 0.7478 0.2628 0.021 Uiso 1 1 calc R
C7 C -0.1551(4) 0.7901(3) 0.2796(4) 0.0173(9) Uani 1 1 d .
C8 C -0.2814(4) 0.7693(4) 0.2486(4) 0.0202(10) Uani 1 1 d .
H8A H -0.3296 0.8076 0.2738 0.024 Uiso 1 1 calc R
C9 C -0.3361(4) 0.6920(4) 0.1803(4) 0.0199(10) Uani 1 1 d .
C10 C -0.2662(4) 0.6402(4) 0.1396(4) 0.0200(10) Uani 1 1 d .
H10A H -0.3039 0.5889 0.0916 0.024 Uiso 1 1 calc R
C11 C -0.1410(4) 0.6622(3) 0.1680(4) 0.0176(10) Uani 1 1 d .
C12 C -0.0947(4) 0.8694(3) 0.3574(4) 0.0177(10) Uani 1 1 d .
C13 C -0.0708(4) 0.6065(4) 0.1181(4) 0.0196(10) Uani 1 1 d .
O1N O -0.4708(5) 0.6750(4) -0.1154(4) 0.0633(15) Uani 1 1 d .
N1N N -0.6243(7) 0.7740(6) -0.1241(5) 0.071(2) Uani 1 1 d D
C1NA C -0.7137(13) 0.6953(9) -0.1552(12) 0.140(5) Uiso 1 1 d D
H1NA H -0.7668 0.6997 -0.2310 0.210 Uiso 1 1 calc R
H1NB H -0.7652 0.6998 -0.1157 0.210 Uiso 1 1 calc R
H1NC H -0.6694 0.6335 -0.1397 0.210 Uiso 1 1 calc R
C1NB C -0.6844(11) 0.8624(7) -0.1219(10) 0.108(4) Uiso 1 1 d D
H1ND H -0.7158 0.8591 -0.0673 0.130 Uiso 1 1 calc R
H1NE H -0.7538 0.8733 -0.1909 0.130 Uiso 1 1 calc R
H1NF H -0.6248 0.9156 -0.1062 0.130 Uiso 1 1 calc R
C1NC C -0.5140(8) 0.7530(7) -0.1086(7) 0.074(3) Uiso 1 1 d D
H1NG H -0.4570 0.8054 -0.0888 0.089 Uiso 1 1 calc R
O2N O -0.1452(6) 1.1124(5) -0.0970(7) 0.093(2) Uani 1 1 d .
N2N N 0.0549(6) 1.0888(4) -0.0710(5) 0.0513(15) Uani 1 1 d D
C2NA C 0.1843(8) 1.1098(8) -0.0096(7) 0.088(3) Uani 1 1 d D
H1NH H 0.2215 1.1322 -0.0565 0.106 Uiso 1 1 calc R
H1NI H 0.2271 1.0513 0.0274 0.106 Uiso 1 1 calc R
H1NJ H 0.1924 1.1602 0.0422 0.106 Uiso 1 1 calc R
C2NB C 0.0330(10) 1.0157(6) -0.1482(7) 0.081(3) Uani 1 1 d D
H1NK H -0.0508 0.9894 -0.1693 0.097 Uiso 1 1 calc R
H1NL H 0.0943 0.9640 -0.1186 0.097 Uiso 1 1 calc R
H1NM H 0.0402 1.0434 -0.2101 0.097 Uiso 1 1 calc R
C2NC C -0.0245(11) 1.1326(6) -0.0471(9) 0.082(3) Uani 1 1 d D
H1NN H 0.0027 1.1803 0.0068 0.099 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
O1 Co1 O3 91.02(15) . 4_575
O1 Co1 O4 93.89(15) . 2_545
O3 Co1 O4 163.35(14) 4_575 2_545
O1 Co1 N1 105.02(15) . 1_655
O3 Co1 N1 100.67(15) 4_575 1_655
O4 Co1 N1 93.40(15) 2_545 1_655
O1 Co1 O2 163.64(14) . 3_565
O3 Co1 O2 86.72(14) 4_575 3_565
O4 Co1 O2 84.10(14) 2_545 3_565
N1 Co1 O2 91.31(15) 1_655 3_565
O1 Co1 Co1 95.51(10) . 3_565
O3 Co1 Co1 82.75(10) 4_575 3_565
O4 Co1 Co1 80.95(10) 2_545 3_565
N1 Co1 Co1 159.06(12) 1_655 3_565
O2 Co1 Co1 68.14(10) 3_565 3_565
C5 N1 C1 117.8(4) . .
C5 N1 Co1 123.9(3) . 1_455
C1 N1 Co1 118.3(3) . 1_455
C13 O1 Co1 110.1(3) . .
C13 O2 Co1 141.2(3) . 3_565
C12 O3 Co1 123.5(3) . 4_576
C12 O4 Co1 126.1(3) . 2
N1 C1 C2 122.3(5) . .
C1 C2 C3 120.0(5) . .
C4 C3 C2 117.1(4) . .
C4 C3 C9 122.8(5) . .
C2 C3 C9 120.1(4) . .
C5 C4 C3 119.7(5) . .
N1 C5 C4 123.1(5) . .
C11 C6 C7 120.3(4) . .
C6 C7 C8 119.8(4) . .
C6 C7 C12 120.3(4) . .
C8 C7 C12 119.9(4) . .
C9 C8 C7 119.8(4) . .
C10 C9 C8 119.3(4) . .
C10 C9 C3 119.7(4) . .
C8 C9 C3 121.0(4) . .
C9 C10 C11 121.1(4) . .
C6 C11 C10 119.5(4) . .
C6 C11 C13 121.6(4) . .
C10 C11 C13 119.0(4) . .
O4 C12 O3 126.2(4) . .
O4 C12 C7 117.1(4) . .
O3 C12 C7 116.7(4) . .
O2 C13 O1 124.9(4) . .
O2 C13 C11 117.6(4) . .
O1 C13 C11 117.5(4) . .
C1NC N1N C1NB 133.1(10) . .
C1NC N1N C1NA 116.8(9) . .
C1NB N1N C1NA 110.0(9) . .
O1N C1NC N1N 128.9(10) . .
C2NC N2N C2NB 128.0(8) . .
C2NC N2N C2NA 117.9(8) . .
C2NB N2N C2NA 114.0(8) . .
N2N C2NC O2N 120.8(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.019(3) .
Co1 O2 2.093(3) 3_565
Co1 O3 2.023(3) 4_575
Co1 O4 2.026(3) 2_545
Co1 N1 2.058(4) 1_655
N1 C5 1.342(6) .
N1 C1 1.347(6) .
O1 C13 1.268(6) .
O2 C13 1.254(6) .
O3 C12 1.268(6) .
O4 C12 1.255(6) .
O4 Co1 2.026(3) 2
C1 C2 1.386(7) .
C2 C3 1.396(7) .
C3 C4 1.395(7) .
C3 C9 1.491(6) .
C4 C5 1.378(7) .
C6 C11 1.381(7) .
C6 C7 1.396(6) .
C7 C8 1.402(6) .
C7 C12 1.498(6) .
C8 C9 1.399(7) .
C9 C10 1.384(7) .
C10 C11 1.399(6) .
C11 C13 1.503(6) .
O1N C1NC 1.216(10) .
N1N C1NC 1.266(9) .
N1N C1NB 1.423(8) .
N1N C1NA 1.454(9) .
O2N C2NC 1.332(12) .
N2N C2NC 1.276(9) .
N2N C2NB 1.420(7) .
N2N C2NA 1.438(8) .
