#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/26/2232617.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_2232617
loop_
_publ_author_name
'Dares, Christopher'
'Fournier, Rene'
'Lever, A. B. P.'
_publ_section_title
;
 catena-Poly[[[cis-aquadibromidocobalt(II)]-μ-(pyrazine-2-carboxylic
 acid)-κ³N¹,O:N⁴] monohydrate]
;
_journal_coeditor_code           BX2383
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1798
_journal_page_last               m1799
_journal_paper_doi               10.1107/S1600536811048628
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co Br2 (C5 H4 N2 O2) (H2 O)], H2 O'
_chemical_formula_moiety         'C5 H6 Br2 Co1 N2 O3, H2 O'
_chemical_formula_sum            'C5 H8 Br2 Co N2 O4'
_chemical_formula_weight         378.88
_chemical_name_systematic
;
catena-Poly[[[cis-aquadibromidocobalt(II)]-μ-
(pyrazine-2-carboxylic acid)-κ³N¹,O:N⁴]
monohydrate]
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 106.043(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9367(3)
_cell_length_b                   13.9983(3)
_cell_length_c                   11.1446(5)
_cell_measurement_reflns_used    3286
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     1040.02(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.0547
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7275
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    9.324
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.42
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.767
_refine_diff_density_min         -1.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2375
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0363
_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)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                2013
_reflns_number_total             2375
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            bx2383.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232617
_cod_database_fobs_code          2232617
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_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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Co Co1 0.43042(7) 0.60139(3) 0.71677(4) 0.01247(14) Uani d . 1 1
Br Br1 0.21778(6) 0.59962(2) 0.49002(3) 0.01792(13) Uani d . 1 1
Br Br2 0.14725(6) 0.61738(3) 0.82087(3) 0.02000(13) Uani d . 1 1
O O1 0.6859(4) 0.5836(2) 0.6571(3) 0.0203(6) Uani d D 1 1
O O2 0.6433(4) 0.62621(18) 0.8992(2) 0.0154(5) Uani d . 1 1
O O3 0.8202(4) 0.7413(2) 1.0224(2) 0.0212(6) Uani d . 1 1
N N1 0.4772(4) 0.7525(2) 0.7222(3) 0.0138(6) Uani d . 1 1
N N2 0.4431(4) 0.4469(2) 0.7415(3) 0.0141(6) Uani d . 1 1
C C1 0.6070(5) 0.7858(2) 0.8275(3) 0.0135(7) Uani d . 1 1
C C2 0.3514(5) 0.3823(3) 0.6545(3) 0.0140(7) Uani d . 1 1
H H2 0.2574 0.4034 0.5799 0.017 Uiso calc R 1 1
C C3 0.5688(6) 0.4125(3) 0.8461(3) 0.0169(8) Uani d . 1 1
H H3 0.6336 0.4558 0.9101 0.020 Uiso calc R 1 1
C C4 0.3927(6) 0.8159(3) 0.6360(3) 0.0161(7) Uani d . 1 1
H H4 0.3032 0.7946 0.5599 0.019 Uiso calc R 1 1
C C5 0.6938(5) 0.7099(3) 0.9208(3) 0.0136(7) Uani d . 1 1
H H1A 0.701(7) 0.527(4) 0.619(5) 0.040(14) Uiso d . 1 1
H H1B 0.802(5) 0.597(4) 0.700(6) 0.07(2) Uiso d D 1 1
H H3W 0.854(7) 0.695(4) 1.066(5) 0.035(14) Uiso d . 1 1
O O1W 0.9753(5) 0.6131(3) 1.1815(3) 0.0282(7) Uani d . 1 1
H H1W 1.020(9) 0.625(4) 1.249(6) 0.038(17) Uiso d . 1 1
H H2W 0.952(7) 0.560(4) 1.184(5) 0.035(15) Uiso d . 1 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
_geom_angle_publ_flag
O1 Co1 N1 . . 89.51(11) y
O1 Co1 N2 . . 85.02(11) y
N1 Co1 N2 . . 167.90(12) y
O1 Co1 O2 . . 84.25(10) y
N1 Co1 O2 . . 76.01(10) y
N2 Co1 O2 . . 92.67(10) y
O1 Co1 Br1 . . 89.57(8) y
N1 Co1 Br1 . . 94.55(8) y
N2 Co1 Br1 . . 96.20(8) y
O2 Co1 Br1 . . 168.71(7) y
O1 Co1 Br2 . . 171.91(8) y
N1 Co1 Br2 . . 91.74(8) y
N2 Co1 Br2 . . 92.21(8) y
O2 Co1 Br2 . . 88.30(7) y
Br1 Co1 Br2 . . 98.29(2) y
Co1 O1 H1A . . 118(3) n
Co1 O1 H1B . . 125(5) n
H1A O1 H1B . . 104(5) n
C5 O2 Co1 . . 114.6(2) n
C5 O3 H3W . . 106(4) n
C4 N1 C1 . . 117.1(3) n
C4 N1 Co1 . . 127.6(2) n
C1 N1 Co1 . . 115.2(2) n
C3 N2 C2 . . 116.7(3) n
C3 N2 Co1 . . 117.5(2) n
C2 N2 Co1 . . 125.4(2) n
N1 C1 C2 . 2_656 121.7(3) n
N1 C1 C5 . . 113.8(3) n
C2 C1 C5 2_656 . 124.5(3) n
N2 C2 C1 . 2_646 120.7(3) n
N2 C2 H2 . . 119.6 n
C1 C2 H2 2_646 . 119.6 n
N2 C3 C4 . 2_646 122.2(3) n
N2 C3 H3 . . 118.9 n
C4 C3 H3 2_646 . 118.9 n
N1 C4 C3 . 2_656 121.5(3) n
N1 C4 H4 . . 119.2 n
C3 C4 H4 2_656 . 119.2 n
O2 C5 O3 . . 125.4(3) n
O2 C5 C1 . . 120.3(3) n
O3 C5 C1 . . 114.2(3) n
H1W O1W H2W . . 102(5) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 . 2.073(3) y
Co1 N1 . 2.139(3) y
Co1 N2 . 2.179(3) y
Co1 O2 . 2.185(2) y
Co1 Br1 . 2.5499(6) y
Co1 Br2 . 2.5522(6) y
O1 H1A . 0.92(5) n
O1 H1B . 0.84(2) n
O2 C5 . 1.227(4) n
O3 C5 . 1.302(4) n
O3 H3W . 0.80(5) n
N1 C4 . 1.320(5) n
N1 C1 . 1.349(4) n
N2 C3 . 1.337(5) n
N2 C2 . 1.350(5) n
C1 C2 2_656 1.384(5) n
C1 C5 . 1.493(5) n
C2 H2 . 0.9500 n
C3 C4 2_646 1.382(5) n
C3 H3 . 0.9500 n
C4 H4 . 0.9500 n
O1W H1W . 0.75(6) n
O1W H2W . 0.77(6) n
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
_geom_hbond_publ_flag
O1 H1A Br1 3_666 0.91(5) 2.31(5) 3.212(3) 169(4) y
O1 H1B Br2 1_655 0.87(5) 2.39(5) 3.251(3) 173(5) y
O1W H1W Br1 1_656 0.75(6) 2.68(6) 3.390(3) 159(6) y
O1W H2W Br2 3_667 0.76(6) 2.57(6) 3.335(4) 176(7) y
O3 H3W O1W . 0.81(5) 1.76(5) 2.543(5) 166(6) y
