#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:04:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179878 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/74/7017412.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_7017412
loop_
_publ_author_name
'Kutasi, Anna M.'
'Turner, David R.'
'Moubaraki, Boujemaa'
'Batten, Stuart R.'
'Murray, Keith S.'
_publ_section_title
;
 Complexes of a hexa-nitrile dianion with neutral, chelating co-ligands:
 Self-assembly, structure and magnetism.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12358
_journal_page_last               12367
_journal_paper_doi               10.1039/c1dt11369k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C22 H15 Co N9 O2'
_chemical_formula_sum            'C22 H15 Co N9 O2'
_chemical_formula_weight         496.36
_chemical_name_common            (Co(pypzH)(HCTMCP)(MeOH)2)
_chemical_name_systematic
;
[Co(pypzH)(HCTMCP)(MeOH)2]
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.7400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0169(2)
_cell_length_b                   15.3911(3)
_cell_length_c                   18.0902(4)
_cell_measurement_reflns_used    24344
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.65
_cell_volume                     2206.21(9)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24344
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.8871
_exptl_absorpt_correction_T_min  0.8093
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5018
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                3771
_reflns_number_total             5018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11369k.txt
_cod_data_source_block           6Co
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_sg_symbol_H-M      P21/c
_cod_database_code               7017412
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 0.37187(6) 0.33342(3) 0.34801(3) 0.01992(14) Uani 1 1 d .
O1 O 0.1639(3) 0.36874(17) 0.39973(14) 0.0263(6) Uani 1 1 d D
O2 O 0.5845(3) 0.29065(18) 0.30208(15) 0.0316(6) Uani 1 1 d D
N1 N 0.5276(4) 0.33877(19) 0.45315(15) 0.0225(6) Uani 1 1 d .
N2 N 0.5729(5) 0.2878(3) 0.5135(2) 0.0385(9) Uani 1 1 d .
N3 N 0.4744(4) 0.46010(19) 0.34698(16) 0.0229(7) Uani 1 1 d .
N112 N 0.3023(4) 0.2042(2) 0.35631(16) 0.0268(7) Uani 1 1 d .
N114 N -0.0613(6) 0.0619(4) 0.2083(2) 0.0783(16) Uani 1 1 d .
N122 N -0.2291(4) -0.15594(19) 0.25979(16) 0.0245(7) Uani 1 1 d .
N124 N -0.1029(5) -0.2635(2) 0.48440(19) 0.0397(9) Uani 1 1 d .
N132 N 0.4471(5) 0.1147(3) 0.5589(2) 0.0522(11) Uani 1 1 d .
N134 N 0.2687(5) -0.1439(3) 0.6287(2) 0.0528(11) Uani 1 1 d .
C1 C -0.0072(6) 0.3621(4) 0.3631(3) 0.0569(14) Uani 1 1 d .
H1A H -0.0235 0.3061 0.3372 0.085 Uiso 1 1 calc R
H1B H -0.0312 0.4093 0.3268 0.085 Uiso 1 1 calc R
H1C H -0.0837 0.3662 0.4004 0.085 Uiso 1 1 calc R
C2 C 0.6395(6) 0.3142(3) 0.2348(3) 0.0507(13) Uani 1 1 d .
H2A H 0.6677 0.3762 0.2361 0.076 Uiso 1 1 calc R
H2B H 0.5496 0.3027 0.1929 0.076 Uiso 1 1 calc R
H2C H 0.7397 0.2802 0.2286 0.076 Uiso 1 1 calc R
C3 C 0.6988(6) 0.3288(4) 0.5649(2) 0.0554(14) Uani 1 1 d .
H3 H 0.7529 0.3061 0.6112 0.067 Uiso 1 1 calc R
C4 C 0.7282(5) 0.4109(3) 0.5331(2) 0.0342(9) Uani 1 1 d .
H4 H 0.8040 0.4551 0.5537 0.041 Uiso 1 1 calc R
C5 C 0.6206(4) 0.4118(2) 0.4647(2) 0.0239(8) Uani 1 1 d .
C6 C 0.5952(4) 0.4781(2) 0.40555(19) 0.0236(8) Uani 1 1 d .
C7 C 0.6861(5) 0.5544(3) 0.4067(3) 0.0385(10) Uani 1 1 d .
H7 H 0.7693 0.5675 0.4484 0.046 Uiso 1 1 calc R
C8 C 0.6578(7) 0.6096(3) 0.3497(3) 0.0553(13) Uani 1 1 d .
H8 H 0.7213 0.6618 0.3505 0.066 Uiso 1 1 calc R
C9 C 0.5429(6) 0.5920(3) 0.2930(3) 0.0476(12) Uani 1 1 d .
H9 H 0.5232 0.6308 0.2518 0.057 Uiso 1 1 calc R
C10 C 0.4531(5) 0.5195(2) 0.2931(2) 0.0305(9) Uani 1 1 d .
H10 H 0.3674 0.5094 0.2516 0.037 Uiso 1 1 calc R
C101 C 0.1272(4) -0.0003(2) 0.38815(19) 0.0211(7) Uani 1 1 d .
C102 C 0.0626(4) -0.0787(2) 0.40774(18) 0.0205(7) Uani 1 1 d .
C103 C 0.1742(4) -0.0333(2) 0.45954(19) 0.0209(7) Uani 1 1 d .
C110 C 0.1314(5) 0.0650(2) 0.33472(19) 0.0254(8) Uani 1 1 d .
C111 C 0.2269(4) 0.1407(2) 0.34915(19) 0.0215(7) Uani 1 1 d .
C113 C 0.0243(6) 0.0617(3) 0.2650(2) 0.0427(11) Uani 1 1 d .
C120 C -0.0464(4) -0.1492(2) 0.38853(19) 0.0205(7) Uani 1 1 d .
C121 C -0.1471(4) -0.1530(2) 0.3175(2) 0.0200(7) Uani 1 1 d .
C123 C -0.0763(5) -0.2120(2) 0.4419(2) 0.0258(8) Uani 1 1 d .
C130 C 0.2666(5) -0.0235(2) 0.5309(2) 0.0263(8) Uani 1 1 d .
C131 C 0.3681(5) 0.0519(3) 0.5479(2) 0.0339(10) Uani 1 1 d .
C133 C 0.2679(5) -0.0896(3) 0.5851(2) 0.0335(9) Uani 1 1 d .
H1N H 0.521(7) 0.236(4) 0.513(3) 0.067(17) Uiso 1 1 d .
H1O H 0.165(6) 0.334(3) 0.4374(19) 0.055(15) Uiso 1 1 d D
H2O H 0.640(5) 0.247(2) 0.319(2) 0.052(15) Uiso 1 1 d 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'
Co Co 0.3494 0.9721 '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'
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
N112 Co1 O1 88.60(11) . .
N112 Co1 O2 88.38(12) . .
O1 Co1 O2 175.77(10) . .
N112 Co1 N122 91.56(12) . 2
O1 Co1 N122 92.05(11) . 2
O2 Co1 N122 90.99(11) . 2
N112 Co1 N1 95.78(11) . .
O1 Co1 N1 89.40(11) . .
O2 Co1 N1 87.96(11) . .
N122 Co1 N1 172.55(11) 2 .
N112 Co1 N3 172.43(12) . .
O1 Co1 N3 95.80(11) . .
O2 Co1 N3 86.89(11) . .
N122 Co1 N3 94.42(11) 2 .
N1 Co1 N3 78.16(11) . .
C1 O1 Co1 122.9(3) . .
C1 O1 H1O 102(3) . .
Co1 O1 H1O 106(3) . .
C2 O2 Co1 129.8(3) . .
C2 O2 H2O 107(3) . .
Co1 O2 H2O 122(3) . .
C5 N1 N2 106.6(3) . .
C5 N1 Co1 114.1(2) . .
N2 N1 Co1 139.1(3) . .
N1 N2 C3 110.5(4) . .
N1 N2 H1N 116(3) . .
C3 N2 H1N 133(3) . .
C10 N3 C6 115.6(3) . .
C10 N3 Co1 129.3(3) . .
C6 N3 Co1 114.5(2) . .
C111 N112 Co1 162.0(3) . .
C121 N122 Co1 177.0(3) . 2_545
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O2 C2 H2A 109.5 . .
O2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
O2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N2 C3 C4 106.1(3) . .
N2 C3 H3 127.0 . .
C4 C3 H3 127.0 . .
C5 C4 C3 104.4(4) . .
C5 C4 H4 127.8 . .
C3 C4 H4 127.8 . .
N1 C5 C4 112.4(3) . .
N1 C5 C6 117.0(3) . .
C4 C5 C6 130.5(4) . .
N3 C6 C7 120.0(3) . .
N3 C6 C5 115.6(3) . .
C7 C6 C5 124.4(4) . .
C8 C7 C6 120.3(4) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C9 C8 C7 119.8(5) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C8 C9 C10 119.6(5) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C9 C10 N3 124.7(4) . .
C9 C10 H10 117.7 . .
N3 C10 H10 117.7 . .
C102 C101 C103 60.0(2) . .
C102 C101 C110 148.8(3) . .
C103 C101 C110 151.2(3) . .
C101 C102 C103 60.2(2) . .
C101 C102 C120 148.9(3) . .
C103 C102 C120 150.8(3) . .
C102 C103 C101 59.8(2) . .
C102 C103 C130 151.6(3) . .
C101 C103 C130 148.6(3) . .
C111 C110 C101 122.7(3) . .
C111 C110 C113 115.9(3) . .
C101 C110 C113 121.0(3) . .
N112 C111 C110 175.7(4) . .
N114 C113 C110 177.7(5) . .
C102 C120 C121 120.4(3) . .
C102 C120 C123 121.6(3) . .
C121 C120 C123 117.5(3) . .
N122 C121 C120 179.8(4) . .
N124 C123 C120 178.8(4) . .
C103 C130 C133 120.7(3) . .
C103 C130 C131 119.6(3) . .
C133 C130 C131 119.5(3) . .
N132 C131 C130 177.0(5) . .
N134 C133 C130 179.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N112 2.078(3) .
Co1 O1 2.104(2) .
Co1 O2 2.112(3) .
Co1 N122 2.112(3) 2
Co1 N1 2.112(3) .
Co1 N3 2.117(3) .
O1 C1 1.433(5) .
O1 H1O 0.866(19) .
O2 C2 1.403(5) .
O2 H2O 0.843(19) .
N1 C5 1.347(5) .
N1 N2 1.349(4) .
N2 C3 1.412(6) .
N2 H1N 0.90(5) .
N3 C10 1.329(4) .
N3 C6 1.351(4) .
N112 C111 1.146(4) .
N114 C113 1.145(6) .
N122 C121 1.147(4) .
N122 Co1 2.112(3) 2_545
N124 C123 1.147(5) .
N132 C131 1.156(5) .
N134 C133 1.149(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.423(7) .
C3 H3 0.9500 .
C4 C5 1.397(5) .
C4 H4 0.9500 .
C5 C6 1.469(5) .
C6 C7 1.381(5) .
C7 C8 1.328(6) .
C7 H7 0.9500 .
C8 C9 1.299(7) .
C8 H8 0.9500 .
C9 C10 1.329(6) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C101 C102 1.380(5) .
C101 C103 1.386(5) .
C101 C110 1.398(5) .
C102 C103 1.383(5) .
C102 C120 1.403(5) .
C103 C130 1.395(5) .
C110 C111 1.397(5) .
C110 C113 1.415(5) .
C120 C121 1.411(5) .
C120 C123 1.413(5) .
C130 C133 1.411(6) .
C130 C131 1.424(6) .
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
N2 H1N N132 0.90(5) 2.16(6) 3.006(6) 156(5) .
O1 H1O N124 0.866(19) 1.91(2) 2.751(4) 165(5) 3_556
O2 H2O N134 0.843(19) 1.93(2) 2.759(5) 168(5) 3_656
