#------------------------------------------------------------------------------
#$Date: 2016-01-14 05:24:58 +0200 (Thu, 14 Jan 2016) $
#$Revision: 174442 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/14/2241458.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2241458
loop_
_publ_author_name
'Liu, Chen'
'Felts, Ashley C.'
'Thuijs, Annaliese E.'
'Useche, Aaron'
'Abboud, Khalil A.'
_publ_section_title
;
 Crystal structure of
 catena-poly[[[trans-bis(acetonitrile-κN)diaquacobalt(II)]-μ-pyrazine-κ²N:N']
 dinitrate]
;
_journal_coeditor_code           WM5260
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              151
_journal_page_last               154
_journal_paper_doi               10.1107/S2056989016000220
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co (N O3)2 (C4 H4 N2) (C2 H3 N)2 (H2 O)2]'
_chemical_formula_moiety         'C8 H14 Co N6 O8'
_chemical_formula_sum            'C8 H14 Co N6 O8'
_chemical_formula_weight         381.18
_chemical_name_systematic
'catena-Poly[[[trans-bis(acetonitrile-κN)diaquacobalt(II)]-μ-pyrazine-κ²N:N'] dinitrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.8803(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0798(3)
_cell_length_b                   15.0376(6)
_cell_length_c                   7.9329(3)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     789.10(5)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
XP in SHELXTL-plus (Sheldrick, 2008) and
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXLT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21292
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.709
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.9038
_exptl_absorpt_correction_T_min  0.7348
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
based on measured indexed crystal faces using
SHELXTL2014 (Sheldrick, 2015b)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       needle
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0316P)²+0.2947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                1687
_reflns_number_total             1811
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5260sup1.cif
_cod_data_source_block           I
_cod_database_code               2241458
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.918
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Co Co1 0.5000 0.5000 0.0000 0.00977(8) Uani d 1
O O1 0.45432(12) 0.38331(6) -0.13782(12) 0.01522(17) Uani d 1
H H1Y 0.431(3) 0.3365(13) -0.092(2) 0.035(5) Uiso d 1
H H1X 0.391(3) 0.3842(13) -0.243(3) 0.036(5) Uiso d 1
N N1 0.19570(15) 0.49931(6) -0.00181(13) 0.01163(19) Uani d 1
N N2 0.39794(14) 0.56807(6) -0.25144(13) 0.01470(19) Uani d 1
C C1 0.07744(16) 0.57128(7) -0.05354(15) 0.0134(2) Uani d 1
H H1A 0.1283 0.6228 -0.0923 0.016 Uiso calc 1
C C2 -0.11795(16) 0.57209(7) -0.05167(14) 0.0131(2) Uani d 1
H H2A -0.1981 0.6242 -0.0889 0.016 Uiso calc 1
C C3 0.31802(17) 0.58923(8) -0.39744(16) 0.0158(2) Uani d 1
C C4 0.2144(2) 0.61342(10) -0.58544(17) 0.0278(3) Uani d 1
H H4A 0.3122 0.6380 -0.6346 0.042 Uiso calc 1
H H4B 0.1106 0.6580 -0.5939 0.042 Uiso calc 1
H H4C 0.1508 0.5605 -0.6545 0.042 Uiso calc 1
N N11 0.23020(15) 0.30295(7) 0.44860(13) 0.0172(2) Uani d 1
O O11 0.09637(15) 0.26787(6) 0.31960(13) 0.0295(2) Uani d 1
O O12 0.21017(14) 0.38082(6) 0.49826(12) 0.0228(2) Uani d 1
O O13 0.39023(13) 0.26094(6) 0.53329(12) 0.0230(2) Uani d 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Co1 O1 . 3_665 180.0
O1 Co1 N2 . 3_665 91.42(4)
O1 Co1 N2 3_665 3_665 88.58(4)
O1 Co1 N2 . . 88.58(4)
O1 Co1 N2 3_665 . 91.42(4)
N2 Co1 N2 3_665 . 180.0
O1 Co1 N1 . 3_665 88.55(3)
O1 Co1 N1 3_665 3_665 91.45(3)
N2 Co1 N1 3_665 3_665 89.51(4)
N2 Co1 N1 . 3_665 90.49(4)
O1 Co1 N1 . . 91.45(3)
O1 Co1 N1 3_665 . 88.55(3)
N2 Co1 N1 3_665 . 90.49(4)
N2 Co1 N1 . . 89.51(4)
N1 Co1 N1 3_665 . 180.0
Co1 O1 H1Y . . 121.0(12)
Co1 O1 H1X . . 118.3(14)
H1Y O1 H1X . . 110.2(18)
C1 N1 C2 . 3_565 117.45(10)
C1 N1 Co1 . . 120.89(7)
C2 N1 Co1 3_565 . 121.65(7)
C3 N2 Co1 . . 165.59(9)
N1 C1 C2 . . 121.32(10)
N1 C1 H1A . . 119.3
C2 C1 H1A . . 119.3
N1 C2 C1 3_565 . 121.23(10)
N1 C2 H2A 3_565 . 119.4
C1 C2 H2A . . 119.4
N2 C3 C4 . . 178.24(13)
C3 C4 H4A . . 109.5
C3 C4 H4B . . 109.5
H4A C4 H4B . . 109.5
C3 C4 H4C . . 109.5
H4A C4 H4C . . 109.5
H4B C4 H4C . . 109.5
O11 N11 O12 . . 121.09(10)
O11 N11 O13 . . 120.29(10)
O12 N11 O13 . . 118.61(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O1 . 2.0315(8)
Co1 O1 3_665 2.0315(8)
Co1 N2 3_665 2.1263(9)
Co1 N2 . 2.1263(9)
Co1 N1 3_665 2.1493(10)
Co1 N1 . 2.1493(10)
O1 H1Y . 0.83(2)
O1 H1X . 0.80(2)
N1 C1 . 1.3401(14)
N1 C2 3_565 1.3425(14)
N2 C3 . 1.1383(15)
C1 C2 . 1.3888(15)
C1 H1A . 0.9500
C2 N1 3_565 1.3425(14)
C2 H2A . 0.9500
C3 C4 . 1.4542(16)
C4 H4A . 0.9800
C4 H4B . 0.9800
C4 H4C . 0.9800
N11 O11 . 1.2378(13)
N11 O12 . 1.2595(13)
N11 O13 . 1.2616(13)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1Y O13 4_565 0.83(2) 1.85(2) 2.6819(12) 173.5(18)
O1 H1X O12 1_554 0.80(2) 1.99(2) 2.7869(12) 174.1(19)
O1 H1X O13 1_554 0.80(2) 2.562(19) 3.0912(12) 125.3(17)
C1 H1A O11 3_565 0.95 2.54 3.1572(14) 123.0
C2 H2A O13 2 0.95 2.59 3.4644(14) 153.3
C4 H4A O13 3_665 0.98 2.49 3.2785(17) 137.6
C4 H4B O11 2_554 0.98 2.49 3.2823(17) 137.5

_cod_database_fobs_code 2241458
