#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:20:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179785 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/81/7008195.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_7008195
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         Co(NO3)4(C8N6H8)2
_chemical_formula_sum            'C16 H16 Co N10 O12'
_chemical_formula_weight         599.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.225(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0784(12)
_cell_length_b                   11.1055(9)
_cell_length_c                   15.9865(13)
_cell_measurement_reflns_used    6306
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      2.4
_cell_volume                     2205.4(3)
_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 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'ω and φ 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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7995
_diffrn_reflns_theta_full        28.83
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.94
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0482
_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)+(0.0907P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                2134
_reflns_number_total             2609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418879a.txt
_cod_data_source_block           lfl105
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/c
_cod_database_code               7008195
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.0000 0.5000 0.0000 0.01747(17) Uani 1 2 d S . .
C1 C 0.08910(17) 0.29390(18) 0.14094(14) 0.0200(4) Uani 1 1 d . . .
H1 H 0.0767 0.2325 0.0994 0.024 Uiso 1 1 calc R . .
N2 N 0.07715(14) 0.41123(14) 0.12137(12) 0.0207(4) Uani 1 1 d . . .
N3 N 0.10361(15) 0.46796(15) 0.20064(12) 0.0194(4) Uani 1 1 d . . .
H3 H 0.1029 0.5449 0.2066 0.023 Uiso 1 1 calc R . .
C4 C 0.13080(16) 0.39115(17) 0.26798(14) 0.0198(4) Uani 1 1 d . . .
H4 H 0.1513 0.4108 0.3275 0.024 Uiso 1 1 calc R . .
C5 C 0.12276(15) 0.27564(17) 0.23232(14) 0.0184(4) Uani 1 1 d . . .
C6 C 0.13673(15) 0.16091(17) 0.27928(14) 0.0181(4) Uani 1 1 d . . .
C7 C 0.14945(17) 0.15633(17) 0.37001(14) 0.0209(4) Uani 1 1 d . . .
H7 H 0.1522 0.2271 0.4017 0.025 Uiso 1 1 calc R . .
C8 C 0.15777(18) 0.04693(19) 0.41134(15) 0.0237(5) Uani 1 1 d . . .
H8 H 0.1672 0.0437 0.4714 0.028 Uiso 1 1 calc R . .
N9 N 0.15247(15) -0.05560(15) 0.36576(12) 0.0232(4) Uani 1 1 d . . .
H9 H 0.1565 -0.1233 0.3927 0.028 Uiso 1 1 calc R . .
C10 C 0.14107(17) -0.05553(18) 0.27940(15) 0.0229(5) Uani 1 1 d . . .
H10 H 0.1383 -0.1280 0.2496 0.027 Uiso 1 1 calc R . .
C11 C 0.13342(17) 0.05149(18) 0.23498(14) 0.0212(4) Uani 1 1 d . . .
H11 H 0.1260 0.0514 0.1752 0.025 Uiso 1 1 calc R . .
N1N N 0.10028(15) 0.73829(14) 0.09143(12) 0.0225(4) Uani 1 1 d . . .
O1N1 O 0.09405(12) 0.66055(12) 0.03151(10) 0.0235(4) Uani 1 1 d . . .
O1N2 O 0.08506(14) 0.70893(13) 0.16181(11) 0.0276(4) Uani 1 1 d . . .
O1N3 O 0.12343(18) 0.84344(14) 0.07918(12) 0.0405(5) Uani 1 1 d . . .
N2N N -0.14430(14) 0.65030(14) 0.07996(12) 0.0212(4) Uani 1 1 d . . .
O2N1 O -0.11957(13) 0.54521(12) 0.05854(10) 0.0231(3) Uani 1 1 d . . .
O2N2 O -0.18238(16) 0.65982(14) 0.14088(12) 0.0336(4) Uani 1 1 d . . .
O2N3 O -0.12989(13) 0.74057(12) 0.03844(10) 0.0257(4) Uani 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
_geom_angle_publ_flag
O2N1 Co1 O2N1 180.00(7) 5_565 . ?
O2N1 Co1 N2 95.04(7) 5_565 . ?
O2N1 Co1 N2 84.96(7) . . ?
O2N1 Co1 N2 84.96(7) 5_565 5_565 ?
O2N1 Co1 N2 95.04(7) . 5_565 ?
N2 Co1 N2 180.0 . 5_565 ?
O2N1 Co1 O1N1 98.52(6) 5_565 5_565 ?
O2N1 Co1 O1N1 81.48(6) . 5_565 ?
N2 Co1 O1N1 84.39(6) . 5_565 ?
N2 Co1 O1N1 95.61(6) 5_565 5_565 ?
O2N1 Co1 O1N1 81.48(6) 5_565 . ?
O2N1 Co1 O1N1 98.52(6) . . ?
N2 Co1 O1N1 95.61(6) . . ?
N2 Co1 O1N1 84.39(6) 5_565 . ?
O1N1 Co1 O1N1 180.00(4) 5_565 . ?
N2 C1 C5 111.11(18) . . ?
C1 N2 N3 104.85(16) . . ?
C1 N2 Co1 130.68(14) . . ?
N3 N2 Co1 123.02(12) . . ?
C4 N3 N2 112.48(16) . . ?
N3 C4 C5 106.97(18) . . ?
C4 C5 C1 104.59(17) . . ?
C4 C5 C6 127.66(19) . . ?
C1 C5 C6 127.55(18) . . ?
C11 C6 C7 117.68(18) . . ?
C11 C6 C5 121.18(19) . . ?
C7 C6 C5 121.08(18) . . ?
C8 C7 C6 119.63(19) . . ?
N9 C8 C7 120.5(2) . . ?
C10 N9 C8 121.91(19) . . ?
N9 C10 C11 119.99(19) . . ?
C10 C11 C6 120.3(2) . . ?
O1N3 N1N O1N2 120.40(18) . . ?
O1N3 N1N O1N1 118.83(19) . . ?
O1N2 N1N O1N1 120.76(16) . . ?
N1N O1N1 Co1 129.83(14) . . ?
O2N2 N2N O2N3 121.20(17) . . ?
O2N2 N2N O2N1 119.14(17) . . ?
O2N3 N2N O2N1 119.66(18) . . ?
N2N O2N1 Co1 127.93(13) . . ?
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 O2N1 2.1186(16) 5_565 ?
Co1 O2N1 2.1186(16) . ?
Co1 N2 2.1284(17) . ?
Co1 N2 2.1284(17) 5_565 ?
Co1 O1N1 2.1349(14) 5_565 ?
Co1 O1N1 2.1349(14) . ?
C1 N2 1.338(2) . ?
C1 C5 1.402(3) . ?
N2 N3 1.360(2) . ?
N3 C4 1.332(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.461(3) . ?
C6 C11 1.400(3) . ?
C6 C7 1.408(3) . ?
C7 C8 1.371(3) . ?
C8 N9 1.342(3) . ?
N9 C10 1.341(3) . ?
C10 C11 1.372(3) . ?
N1N O1N3 1.237(2) . ?
N1N O1N2 1.246(3) . ?
N1N O1N1 1.273(2) . ?
N2N O2N2 1.229(3) . ?
N2N O2N3 1.249(2) . ?
N2N O2N1 1.286(2) . ?
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
N3 H3 O1N2 0.88 1.93 2.741(2) 153.1 .
N3 H3 O2N2 0.88 2.65 3.223(2) 124.0 2
N9 H9 O2N3 0.88 1.94 2.800(2) 163.5 2_545
N9 H9 O2N2 0.88 2.50 3.191(2) 135.9 2_545
