#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:20:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179785 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/81/7008193.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_7008193
loop_
_publ_author_name
'Mulyana, Yanyan'
'Kepert, Cameron J.'
'Lindoy, Leonard F.'
'Parkin, Andrew'
'Turner, Peter'
_publ_section_title
;
 New cobalt(II) and zinc(II) coordination frameworks incorporating a
 pyridyl-pyrazole ditopic ligand.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1598
_journal_page_last               1601
_journal_paper_doi               10.1039/b418879a
_journal_year                    2005
_chemical_formula_moiety         'C16 H26 Co N10 O17'
_chemical_formula_sum            'C16 H26 Co N10 O17'
_chemical_formula_weight         689.40
_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                105.859(2)
_cell_angle_beta                 105.380(2)
_cell_angle_gamma                95.207(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5821(3)
_cell_length_b                   11.9066(4)
_cell_length_c                   12.7124(5)
_cell_measurement_reflns_used    4975
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      2.8
_cell_volume                     1324.20(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
Attached with Exxon Paratone N, to a short length
of fibre supported on a thin piece of copper wire
inserted in a copper mounting pin.  The crystal was
quenched in a cold nitrogen gas stream from an
Oxford Cryosystems Cryostream.
;
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'ω 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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15544
_diffrn_reflns_theta_full        28.76
_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.95
_exptl_crystal_size_mid          0.74
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6218
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0374
_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)+(0.0615P)²+1.0015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                5460
_reflns_number_total             6218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418879a.txt
_cod_data_source_block           lfl98
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1324.19(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008193
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1A Co 0.5000 0.0000 0.0000 0.01766(9) Uani 1 2 d S . .
O1WA O 0.58972(16) -0.07571(13) 0.12422(12) 0.0267(3) Uani 1 1 d D . .
H1A1 H 0.660(2) -0.112(2) 0.126(2) 0.036(7) Uiso 1 1 d D . .
H1A2 H 0.584(3) -0.056(2) 0.1906(17) 0.044(8) Uiso 1 1 d D . .
O2WA O 0.69001(15) 0.13280(11) 0.05140(12) 0.0234(3) Uani 1 1 d D . .
H2A1 H 0.676(3) 0.1994(18) 0.049(3) 0.049(8) Uiso 1 1 d D . .
H2A2 H 0.751(3) 0.149(2) 0.1171(16) 0.041(7) Uiso 1 1 d D . .
C1A C 0.44467(19) 0.21891(15) 0.17920(15) 0.0195(3) Uani 1 1 d . . .
H1A H 0.5343 0.2672 0.1883 0.023 Uiso 1 1 calc R . .
N2A N 0.40037(17) 0.10744(13) 0.11161(13) 0.0200(3) Uani 1 1 d . . .
N3A N 0.26791(16) 0.07250(13) 0.12376(13) 0.0198(3) Uani 1 1 d . . .
H3A H 0.2140 0.0016 0.0875 0.024 Uiso 1 1 calc R . .
C4A C 0.22910(19) 0.15813(15) 0.19700(15) 0.0202(3) Uani 1 1 d . . .
H4A H 0.1417 0.1531 0.2186 0.024 Uiso 1 1 calc R . .
C5A C 0.34085(18) 0.25602(14) 0.23559(14) 0.0175(3) Uani 1 1 d . . .
C6A C 0.34489(18) 0.37188(14) 0.31391(14) 0.0176(3) Uani 1 1 d . . .
C7A C 0.2396(2) 0.38951(16) 0.37254(16) 0.0237(4) Uani 1 1 d . . .
H7A H 0.1687 0.3242 0.3647 0.028 Uiso 1 1 calc R . .
C8A C 0.2384(2) 0.50033(17) 0.44114(16) 0.0275(4) Uani 1 1 d . . .
H8A H 0.1664 0.5117 0.4802 0.033 Uiso 1 1 calc R . .
N9A N 0.33914(18) 0.59285(13) 0.45298(13) 0.0249(3) Uani 1 1 d . . .
H9A H 0.3355 0.6639 0.4955 0.030 Uiso 1 1 calc R . .
C10A C 0.4450(2) 0.58000(16) 0.40188(15) 0.0246(4) Uani 1 1 d . . .
H10A H 0.5162 0.6468 0.4136 0.030 Uiso 1 1 calc R . .
C11A C 0.4512(2) 0.47045(15) 0.33249(15) 0.0220(3) Uani 1 1 d . . .
H11A H 0.5271 0.4615 0.2972 0.026 Uiso 1 1 calc R . .
Co1B Co 0.0000 0.0000 0.5000 0.01822(9) Uani 1 2 d S . .
O1WB O -0.15557(15) 0.01565(12) 0.36092(11) 0.0245(3) Uani 1 1 d D . .
H1B1 H -0.206(3) 0.0699(19) 0.372(2) 0.036(7) Uiso 1 1 d D . .
H1B2 H -0.133(3) 0.016(2) 0.3018(18) 0.040(7) Uiso 1 1 d D . .
O2WB O -0.13956(16) -0.14919(12) 0.50266(13) 0.0274(3) Uani 1 1 d D . .
H2B1 H -0.209(3) -0.187(3) 0.443(2) 0.054(9) Uiso 1 1 d D . .
H2B2 H -0.088(3) -0.196(2) 0.523(3) 0.061(10) Uiso 1 1 d D . .
C1B C 0.04787(19) -0.22273(15) 0.33173(15) 0.0207(3) Uani 1 1 d . . .
H1B H -0.0409 -0.2662 0.3308 0.025 Uiso 1 1 calc R . .
N2B N 0.09691(17) -0.10882(13) 0.38871(13) 0.0205(3) Uani 1 1 d . . .
N3B N 0.22567(16) -0.08260(13) 0.36746(13) 0.0200(3) Uani 1 1 d . . .
H3B H 0.2814 -0.0119 0.3955 0.024 Uiso 1 1 calc R . .
C4B C 0.2574(2) -0.17690(15) 0.29889(15) 0.0214(3) Uani 1 1 d . . .
H4B H 0.3416 -0.1793 0.2728 0.026 Uiso 1 1 calc R . .
C5B C 0.14406(19) -0.27084(14) 0.27289(14) 0.0183(3) Uani 1 1 d . . .
C6B C 0.1255(2) -0.39254(15) 0.20138(15) 0.0221(3) Uani 1 1 d . . .
C7B C 0.2210(3) -0.42771(19) 0.13747(17) 0.0332(5) Uani 1 1 d . . .
H7B H 0.3008 -0.3723 0.1404 0.040 Uiso 1 1 calc R . .
C8B C 0.1971(4) -0.5449(2) 0.06973(19) 0.0488(7) Uani 1 1 d . . .
H8B H 0.2605 -0.5699 0.0251 0.059 Uiso 1 1 calc R . .
N9B N 0.0860(3) -0.62284(16) 0.06671(16) 0.0496(6) Uani 1 1 d . . .
H9B H 0.0736 -0.6968 0.0234 0.060 Uiso 1 1 calc R . .
C10B C -0.0070(3) -0.59292(18) 0.1269(2) 0.0446(6) Uani 1 1 d . . .
H10B H -0.0848 -0.6510 0.1227 0.054 Uiso 1 1 calc R . .
C11B C 0.0097(2) -0.47836(17) 0.19484(19) 0.0334(4) Uani 1 1 d . . .
H11B H -0.0567 -0.4568 0.2375 0.040 Uiso 1 1 calc R . .
N1 N 0.35953(19) 0.34649(15) -0.23091(16) 0.0308(4) Uani 1 1 d . . .
O11 O 0.2681(2) 0.3810(2) -0.2997(2) 0.0751(8) Uani 1 1 d . . .
O12 O 0.4012(3) 0.25527(16) -0.2693(2) 0.0677(7) Uani 1 1 d . . .
O13 O 0.4046(3) 0.40508(17) -0.12918(16) 0.0594(5) Uani 1 1 d . . .
N2 N 0.88404(17) 0.29847(13) 0.34184(13) 0.0221(3) Uani 1 1 d . . .
O21 O 0.90846(15) 0.21569(12) 0.26616(12) 0.0281(3) Uani 1 1 d . . .
O22 O 0.79209(17) 0.36008(13) 0.31387(13) 0.0328(3) Uani 1 1 d . . .
O23 O 0.95506(15) 0.31741(12) 0.44537(11) 0.0267(3) Uani 1 1 d . . .
N3 N -0.06539(17) -0.11169(13) 0.10515(13) 0.0216(3) Uani 1 1 d . . .
O31 O -0.05509(17) -0.00906(12) 0.16695(13) 0.0340(3) Uani 1 1 d . . .
O32 O -0.17219(15) -0.19020(11) 0.09027(12) 0.0261(3) Uani 1 1 d . . .
O33 O 0.03016(15) -0.13863(12) 0.05592(12) 0.0274(3) Uani 1 1 d . . .
N4 N 0.46352(16) 0.89208(13) 0.60098(12) 0.0196(3) Uani 1 1 d . . .
O41 O 0.49071(16) 0.99322(12) 0.67062(13) 0.0306(3) Uani 1 1 d . . .
O42 O 0.55106(15) 0.85709(12) 0.54782(12) 0.0274(3) Uani 1 1 d . . .
O43 O 0.34427(14) 0.82395(11) 0.58447(12) 0.0235(3) Uani 1 1 d . . .
O1W O 0.6206(2) 0.34810(15) 0.03838(18) 0.0452(4) Uani 1 1 d D . .
H1W1 H 0.650(4) 0.413(2) 0.090(3) 0.082(12) Uiso 1 1 d D . .
H1W2 H 0.560(8) 0.347(8) -0.024(4) 0.26(4) 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
_geom_angle_publ_flag
O1WA Co1A O1WA 180.00(7) . 2_655 ?
O1WA Co1A N2A 89.51(6) . 2_655 ?
O1WA Co1A N2A 90.49(6) 2_655 2_655 ?
O1WA Co1A N2A 90.49(6) . . ?
O1WA Co1A N2A 89.51(6) 2_655 . ?
N2A Co1A N2A 180.00(7) 2_655 . ?
O1WA Co1A O2WA 86.92(6) . 2_655 ?
O1WA Co1A O2WA 93.08(6) 2_655 2_655 ?
N2A Co1A O2WA 92.84(5) 2_655 2_655 ?
N2A Co1A O2WA 87.16(5) . 2_655 ?
O1WA Co1A O2WA 93.08(6) . . ?
O1WA Co1A O2WA 86.92(6) 2_655 . ?
N2A Co1A O2WA 87.16(5) 2_655 . ?
N2A Co1A O2WA 92.84(5) . . ?
O2WA Co1A O2WA 180.0 2_655 . ?
N2A C1A C5A 110.84(15) . . ?
C1A N2A N3A 105.28(14) . . ?
C1A N2A Co1A 130.23(12) . . ?
N3A N2A Co1A 124.45(11) . . ?
C4A N3A N2A 112.24(14) . . ?
N3A C4A C5A 106.89(15) . . ?
C4A C5A C1A 104.75(14) . . ?
C4A C5A C6A 126.80(15) . . ?
C1A C5A C6A 128.41(16) . . ?
C7A C6A C11A 117.40(15) . . ?
C7A C6A C5A 120.61(16) . . ?
C11A C6A C5A 121.99(15) . . ?
C8A C7A C6A 120.51(18) . . ?
N9A C8A C7A 119.89(17) . . ?
C10A N9A C8A 121.91(15) . . ?
N9A C10A C11A 120.32(17) . . ?
C10A C11A C6A 119.88(17) . . ?
O1WB Co1B O1WB 180.0 2_556 . ?
O1WB Co1B N2B 89.91(5) 2_556 2_556 ?
O1WB Co1B N2B 90.09(5) . 2_556 ?
O1WB Co1B N2B 90.09(5) 2_556 . ?
O1WB Co1B N2B 89.91(5) . . ?
N2B Co1B N2B 180.0 2_556 . ?
O1WB Co1B O2WB 88.84(6) 2_556 . ?
O1WB Co1B O2WB 91.16(6) . . ?
N2B Co1B O2WB 87.71(5) 2_556 . ?
N2B Co1B O2WB 92.29(5) . . ?
O1WB Co1B O2WB 91.16(6) 2_556 2_556 ?
O1WB Co1B O2WB 88.84(6) . 2_556 ?
N2B Co1B O2WB 92.29(5) 2_556 2_556 ?
N2B Co1B O2WB 87.71(5) . 2_556 ?
O2WB Co1B O2WB 180.00(9) . 2_556 ?
N2B C1B C5B 111.10(15) . . ?
C1B N2B N3B 105.39(14) . . ?
C1B N2B Co1B 125.59(12) . . ?
N3B N2B Co1B 128.79(11) . . ?
C4B N3B N2B 111.89(14) . . ?
N3B C4B C5B 106.99(15) . . ?
C4B C5B C1B 104.63(14) . . ?
C4B C5B C6B 129.00(16) . . ?
C1B C5B C6B 126.37(16) . . ?
C7B C6B C11B 118.30(18) . . ?
C7B C6B C5B 121.28(18) . . ?
C11B C6B C5B 120.43(17) . . ?
C8B C7B C6B 118.8(2) . . ?
N9B C8B C7B 120.5(2) . . ?
C8B N9B C10B 122.46(19) . . ?
N9B C10B C11B 119.9(2) . . ?
C10B C11B C6B 120.0(2) . . ?
O12 N1 O13 122.7(2) . . ?
O12 N1 O11 117.4(2) . . ?
O13 N1 O11 119.9(2) . . ?
O22 N2 O23 120.89(15) . . ?
O22 N2 O21 120.21(16) . . ?
O23 N2 O21 118.90(15) . . ?
O31 N3 O33 120.44(15) . . ?
O31 N3 O32 120.38(15) . . ?
O33 N3 O32 119.18(14) . . ?
O41 N4 O42 120.84(15) . . ?
O41 N4 O43 119.11(14) . . ?
O42 N4 O43 120.06(14) . . ?
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
Co1A O1WA 2.0601(14) . ?
Co1A O1WA 2.0601(14) 2_655 ?
Co1A N2A 2.1234(14) 2_655 ?
Co1A N2A 2.1235(14) . ?
Co1A O2WA 2.1269(13) 2_655 ?
Co1A O2WA 2.1269(13) . ?
C1A N2A 1.327(2) . ?
C1A C5A 1.408(2) . ?
N2A N3A 1.361(2) . ?
N3A C4A 1.333(2) . ?
C4A C5A 1.389(2) . ?
C5A C6A 1.454(2) . ?
C6A C7A 1.403(2) . ?
C6A C11A 1.405(2) . ?
C7A C8A 1.372(2) . ?
C8A N9A 1.344(3) . ?
N9A C10A 1.341(3) . ?
C10A C11A 1.377(2) . ?
Co1B O1WB 2.0531(14) 2_556 ?
Co1B O1WB 2.0531(14) . ?
Co1B N2B 2.1109(14) 2_556 ?
Co1B N2B 2.1109(14) . ?
Co1B O2WB 2.1379(14) . ?
Co1B O2WB 2.1379(14) 2_556 ?
C1B N2B 1.324(2) . ?
C1B C5B 1.402(2) . ?
N2B N3B 1.359(2) . ?
N3B C4B 1.335(2) . ?
C4B C5B 1.388(2) . ?
C5B C6B 1.451(2) . ?
C6B C7B 1.397(3) . ?
C6B C11B 1.407(3) . ?
C7B C8B 1.387(3) . ?
C8B N9B 1.332(4) . ?
N9B C10B 1.333(4) . ?
C10B C11B 1.369(3) . ?
N1 O12 1.212(2) . ?
N1 O13 1.225(3) . ?
N1 O11 1.247(3) . ?
N2 O22 1.239(2) . ?
N2 O23 1.257(2) . ?
N2 O21 1.2629(19) . ?
N3 O31 1.2380(19) . ?
N3 O33 1.257(2) . ?
N3 O32 1.259(2) . ?
N4 O41 1.2409(19) . ?
N4 O42 1.2426(19) . ?
N4 O43 1.2726(19) . ?
