#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/30/7023049.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_7023049
loop_
_publ_author_name
'Amo-Ochoa, Pilar'
'Castillo, Oscar'
'Zamora, Félix'
_publ_section_title
;
 Cu(I), Co(II) and Fe(II) coordination polymers with pyrazine and benzoate
 as ligands. Spin crossover, spin canting and metamagnetism phenomena.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13453
_journal_page_last               13460
_journal_paper_doi               10.1039/c3dt50596k
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C18 H14 Co N2 O4, 1/2(C7 H6 O2)'
_chemical_formula_structural     'C18 H14 Co N2 O4, 1/2(C7 H6 O2)'
_chemical_formula_sum            'C21.5 H17 Co N2 O5'
_chemical_formula_weight         442.30
_chemical_name_systematic
;
catena-Poly[[bis(benzoato-K2O,O')bis(mu-benzoato-KO:KO')bis(mu-pyrazine-KN,KN')
dicobalt(II)]-benzoic acid (1/1)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                95.278(3)
_cell_angle_beta                 94.010(3)
_cell_angle_gamma                106.181(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1207(3)
_cell_length_b                   8.9131(4)
_cell_length_c                   15.6874(7)
_cell_measurement_reflns_used    8291
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.54
_cell_measurement_theta_min      2.84
_cell_volume                     947.38(7)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altamore et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8291
_diffrn_reflns_theta_full        67.54
_diffrn_reflns_theta_max         67.54
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.433
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0588
_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)+(0.0908P)²+1.4557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                2713
_reflns_number_total             3259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50596k.txt
_cod_data_source_block           compound-3_100K
_cod_original_formula_sum        'C21.50 H17 Co N2 O5'
_cod_database_code               7023049
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
Co1 Co 0.61638(9) 0.67740(7) 0.92467(4) 0.0176(2) Uani 1 1 d . . .
C1 C 0.6885(6) 0.8509(5) 0.8075(3) 0.0210(9) Uani 1 1 d . . .
C2 C 0.7577(6) 0.9491(5) 0.7379(3) 0.0214(9) Uani 1 1 d . . .
C3 C 0.8463(7) 1.1100(5) 0.7563(3) 0.0254(10) Uani 1 1 d . . .
H3 H 0.8600 1.1589 0.8137 0.031 Uiso 1 1 calc R . .
C4 C 0.9145(7) 1.1994(6) 0.6912(3) 0.0305(11) Uani 1 1 d . . .
H4 H 0.9718 1.3097 0.7039 0.037 Uiso 1 1 calc R . .
C5 C 0.8996(7) 1.1289(6) 0.6082(3) 0.0331(11) Uani 1 1 d . . .
H5 H 0.9485 1.1906 0.5640 0.040 Uiso 1 1 calc R . .
C6 C 0.8132(8) 0.9681(7) 0.5890(3) 0.0364(12) Uani 1 1 d . . .
H6 H 0.8025 0.9192 0.5317 0.044 Uiso 1 1 calc R . .
C7 C 0.7429(7) 0.8796(6) 0.6542(3) 0.0303(10) Uani 1 1 d . . .
H7 H 0.6835 0.7696 0.6413 0.036 Uiso 1 1 calc R . .
C8 C 0.4239(6) 0.3093(5) 0.8900(3) 0.0186(9) Uani 1 1 d . . .
C9 C 0.3916(6) 0.2139(5) 0.8039(3) 0.0211(9) Uani 1 1 d . . .
C10 C 0.2939(7) 0.0543(5) 0.7955(3) 0.0270(10) Uani 1 1 d . . .
H10 H 0.2438 0.0065 0.8440 0.032 Uiso 1 1 calc R . .
C11 C 0.2694(8) -0.0353(6) 0.7164(3) 0.0357(12) Uani 1 1 d . . .
H11 H 0.2040 -0.1448 0.7109 0.043 Uiso 1 1 calc R . .
C12 C 0.3403(8) 0.0346(7) 0.6456(3) 0.0381(13) Uani 1 1 d . . .
H12 H 0.3245 -0.0274 0.5915 0.046 Uiso 1 1 calc R . .
C13 C 0.4340(8) 0.1943(7) 0.6528(3) 0.0362(12) Uani 1 1 d . . .
H13 H 0.4795 0.2419 0.6035 0.043 Uiso 1 1 calc R . .
C14 C 0.4617(7) 0.2851(6) 0.7321(3) 0.0282(10) Uani 1 1 d . . .
H14 H 0.5277 0.3945 0.7375 0.034 Uiso 1 1 calc R . .
C15 C 0.9768(7) 0.5722(5) 0.8738(3) 0.0237(9) Uani 1 1 d . . .
H15 H 0.8798 0.4947 0.8364 0.028 Uiso 1 1 calc R . .
C16 C 1.0642(6) 0.7827(5) 0.9777(3) 0.0210(9) Uani 1 1 d . . .
H16 H 1.0310 0.8586 1.0157 0.025 Uiso 1 1 calc R . .
C17 C 0.2580(6) 0.7846(5) 0.9768(3) 0.0214(9) Uani 1 1 d . . .
H17 H 0.3551 0.8622 1.0142 0.026 Uiso 1 1 calc R . .
C18 C 0.1715(6) 0.5751(5) 0.8729(3) 0.0239(9) Uani 1 1 d . . .
H18 H 0.2050 0.5002 0.8344 0.029 Uiso 1 1 calc R . .
N1 N 0.9211(5) 0.6759(4) 0.9261(2) 0.0183(7) Uani 1 1 d . . .
N2 N 0.3142(5) 0.6806(4) 0.9249(2) 0.0186(7) Uani 1 1 d . . .
O1 O 0.6046(5) 0.7050(3) 0.78922(19) 0.0248(7) Uani 1 1 d . . .
O2 O 0.7175(4) 0.9112(3) 0.88542(18) 0.0226(7) Uani 1 1 d . . .
O3 O 0.5450(4) 0.4432(3) 0.89982(19) 0.0230(7) Uani 1 1 d . . .
O4 O 0.3300(4) 0.2457(4) 0.94916(19) 0.0231(7) Uani 1 1 d . . .
O91 O 0.2747(13) 0.5985(9) 0.6799(5) 0.061(2) Uiso 0.50 1 d PD A -1
H91 H 0.3886 0.6245 0.7129 0.091 Uiso 0.50 1 d P B -1
C91 C 0.3061(15) 0.5520(7) 0.6051(6) 0.047(3) Uiso 0.50 1 d PD A -1
O92 O 0.4612(14) 0.5340(10) 0.5828(6) 0.072(3) Uiso 0.50 1 d PD A -1
C92 C 0.1337(13) 0.5160(9) 0.5375(5) 0.043(3) Uiso 0.50 1 d PD A -1
C93 C 0.1659(14) 0.4661(10) 0.4541(5) 0.045(3) Uiso 0.50 1 d PD A -1
H93 H 0.2935 0.4593 0.4442 0.054 Uiso 0.50 1 calc PR A -1
C94 C 0.0244(14) 0.4266(11) 0.3862(6) 0.056(3) Uiso 0.50 1 d PD A -1
H94 H 0.0527 0.3910 0.3310 0.067 Uiso 0.50 1 calc PR A -1
C95 C -0.1581(14) 0.4391(12) 0.3989(6) 0.057(3) Uiso 0.50 1 d PD A -1
H95 H -0.2570 0.4133 0.3517 0.068 Uiso 0.50 1 calc PR A -1
C96 C -0.2036(15) 0.4905(13) 0.4821(7) 0.074(5) Uiso 0.50 1 d PD A -1
H96 H -0.3307 0.4994 0.4913 0.089 Uiso 0.50 1 calc PR A -1
C97 C -0.0500(12) 0.5275(11) 0.5503(6) 0.056(3) Uiso 0.50 1 d PD A -1
H97 H -0.0756 0.5613 0.6064 0.067 Uiso 0.50 1 calc PR A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
O3 Co1 O4 113.37(13) . 2_667
O3 Co1 O1 91.78(12) . .
O4 Co1 O1 154.70(13) 2_667 .
O3 Co1 N2 93.60(13) . .
O4 Co1 N2 91.26(12) 2_667 .
O1 Co1 N2 89.80(12) . .
O3 Co1 O2 151.41(12) . .
O4 Co1 O2 93.92(12) 2_667 .
O1 Co1 O2 60.80(11) . .
N2 Co1 O2 94.17(12) . .
O3 Co1 N1 86.83(12) . .
O4 Co1 N1 88.01(12) 2_667 .
O1 Co1 N1 90.79(12) . .
N2 Co1 N1 179.26(13) . .
O2 Co1 N1 85.73(12) . .
O3 Co1 C1 121.40(13) . .
O4 Co1 C1 124.35(14) 2_667 .
O1 Co1 C1 30.45(13) . .
N2 Co1 C1 94.42(13) . .
O2 Co1 C1 30.48(12) . .
N1 Co1 C1 85.87(13) . .
O1 C1 O2 119.6(4) . .
O1 C1 C2 119.9(4) . .
O2 C1 C2 120.5(4) . .
O1 C1 Co1 59.8(2) . .
O2 C1 Co1 60.2(2) . .
C2 C1 Co1 172.1(3) . .
C7 C2 C3 119.0(4) . .
C7 C2 C1 120.0(4) . .
C3 C2 C1 120.8(4) . .
C4 C3 C2 120.2(4) . .
C5 C4 C3 120.3(5) . .
C4 C5 C6 120.2(5) . .
C7 C6 C5 119.2(5) . .
C2 C7 C6 121.0(5) . .
O3 C8 O4 124.4(4) . .
O3 C8 C9 118.6(4) . .
O4 C8 C9 117.0(4) . .
C10 C9 C14 120.0(4) . .
C10 C9 C8 120.0(4) . .
C14 C9 C8 120.0(4) . .
C11 C10 C9 120.1(5) . .
C12 C11 C10 119.9(5) . .
C11 C12 C13 120.4(4) . .
C12 C13 C14 120.1(5) . .
C13 C14 C9 119.3(5) . .
N1 C15 C18 121.8(4) . 1_655
N1 C16 C17 121.4(4) . 1_655
N2 C17 C16 122.2(4) . 1_455
N2 C18 C15 121.7(4) . 1_455
C15 N1 C16 116.6(4) . .
C15 N1 Co1 122.0(3) . .
C16 N1 Co1 121.4(3) . .
C18 N2 C17 116.3(4) . .
C18 N2 Co1 120.8(3) . .
C17 N2 Co1 122.8(3) . .
C1 O1 Co1 89.8(3) . .
C1 O2 Co1 89.3(2) . .
C8 O3 Co1 152.4(3) . .
C8 O4 Co1 126.0(3) . 2_667
O92 C91 O91 126.6(11) . .
O92 C91 C92 117.9(8) . .
O91 C91 C92 115.6(8) . .
C97 C92 C93 117.4(9) . .
C97 C92 C91 126.1(7) . .
C93 C92 C91 116.5(7) . .
C94 C93 C92 123.6(9) . .
C95 C94 C93 119.0(9) . .
C94 C95 C96 121.1(9) . .
C97 C96 C95 117.0(9) . .
C92 C97 C96 121.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.000(3) .
Co1 O4 2.008(3) 2_667
Co1 O1 2.160(3) .
Co1 N2 2.160(4) .
Co1 O2 2.168(3) .
Co1 N1 2.172(3) .
Co1 C1 2.499(4) .
C1 O1 1.267(5) .
C1 O2 1.268(5) .
C1 C2 1.487(6) .
C2 C7 1.383(6) .
C2 C3 1.390(6) .
C3 C4 1.384(7) .
C4 C5 1.375(7) .
C5 C6 1.389(8) .
C6 C7 1.386(7) .
C8 O3 1.251(5) .
C8 O4 1.266(5) .
C8 C9 1.496(6) .
C9 C10 1.388(6) .
C9 C14 1.397(7) .
C10 C11 1.385(7) .
C11 C12 1.381(8) .
C12 C13 1.383(8) .
C13 C14 1.391(7) .
C15 N1 1.340(5) .
C15 C18 1.380(6) 1_655
C16 N1 1.342(5) .
C16 C17 1.376(6) 1_655
C17 N2 1.341(5) .
C17 C16 1.376(6) 1_455
C18 N2 1.339(6) .
C18 C15 1.380(6) 1_455
O4 Co1 2.008(3) 2_667
O91 C91 1.265(8) .
C91 O92 1.228(8) .
C91 C92 1.507(14) .
C92 C97 1.367(9) .
C92 C93 1.398(9) .
C93 C94 1.362(9) .
C94 C95 1.361(9) .
C95 C96 1.432(9) .
C96 C97 1.421(9) .
