#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/30/7023050.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_7023050
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 Co1 N2 O4, 1/2(C7 H6 O2)'
_chemical_formula_structural     'C18 H14 Co1 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                95.506(7)
_cell_angle_beta                 93.239(6)
_cell_angle_gamma                107.370(7)
_cell_formula_units_Z            2
_cell_length_a                   7.1488(4)
_cell_length_b                   9.0736(8)
_cell_length_c                   15.7457(13)
_cell_measurement_reflns_used    7207
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.37
_cell_volume                     966.37(14)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7207
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         7207
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1075P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                5441
_reflns_number_total             7207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50596k.txt
_cod_data_source_block           compound-3_296K
_cod_original_cell_volume        966.37(13)
_cod_original_formula_sum        'C21.50 H17 Co N2 O5'
_cod_database_code               7023050
#BEGIN Tags that were not found in dictionaries:
_cell_oxdiff_twin_number         2
#END Tags that were not found in dictionaries
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 0.61282(5) 0.67678(4) 0.92413(2) 0.02840(14) Uani 1 1 d . . .
C1 C 0.6884(4) 0.8488(3) 0.80740(18) 0.0349(6) Uani 1 1 d . . .
C2 C 0.7575(4) 0.9479(4) 0.73837(18) 0.0363(7) Uani 1 1 d . . .
C3 C 0.8421(5) 1.1048(4) 0.7565(2) 0.0444(7) Uani 1 1 d . . .
H3 H 0.8557 1.1525 0.8139 0.053 Uiso 1 1 calc R . .
C4 C 0.9085(6) 1.1954(4) 0.6915(2) 0.0581(9) Uani 1 1 d . . .
H4 H 0.9642 1.3049 0.7041 0.070 Uiso 1 1 calc R . .
C5 C 0.8936(6) 1.1266(5) 0.6098(3) 0.0675(11) Uani 1 1 d . . .
H5 H 0.9400 1.1886 0.5655 0.081 Uiso 1 1 calc R . .
C6 C 0.8117(6) 0.9678(5) 0.5905(2) 0.0676(11) Uani 1 1 d . . .
H6 H 0.8025 0.9206 0.5332 0.081 Uiso 1 1 calc R . .
C7 C 0.7429(5) 0.8776(4) 0.6551(2) 0.0511(8) Uani 1 1 d . . .
H7 H 0.6861 0.7682 0.6424 0.061 Uiso 1 1 calc R . .
C8 C 0.4229(4) 0.3110(3) 0.89094(17) 0.0304(6) Uani 1 1 d . . .
C9 C 0.3911(4) 0.2162(3) 0.80515(17) 0.0328(6) Uani 1 1 d . . .
C10 C 0.2971(5) 0.0573(4) 0.7985(2) 0.0476(8) Uani 1 1 d . . .
H10 H 0.2500 0.0095 0.8474 0.057 Uiso 1 1 calc R . .
C11 C 0.2728(6) -0.0309(5) 0.7190(3) 0.0654(11) Uani 1 1 d . . .
H11 H 0.2109 -0.1401 0.7139 0.078 Uiso 1 1 calc R . .
C12 C 0.3363(6) 0.0370(6) 0.6491(2) 0.0745(13) Uani 1 1 d . . .
H12 H 0.3171 -0.0246 0.5952 0.089 Uiso 1 1 calc R . .
C13 C 0.4286(6) 0.1948(6) 0.6550(2) 0.0685(11) Uani 1 1 d . . .
H13 H 0.4729 0.2413 0.6052 0.082 Uiso 1 1 calc R . .
C14 C 0.4571(5) 0.2866(4) 0.73393(19) 0.0483(8) Uani 1 1 d . . .
H14 H 0.5207 0.3955 0.7385 0.058 Uiso 1 1 calc R . .
C15 C 0.9722(4) 0.5739(4) 0.87508(19) 0.0420(7) Uani 1 1 d . . .
H15 H 0.8745 0.4974 0.8376 0.050 Uiso 1 1 calc R . .
C16 C 1.0624(4) 0.7810(3) 0.97641(18) 0.0355(6) Uani 1 1 d . . .
H16 H 1.0309 0.8572 1.0137 0.043 Uiso 1 1 calc R . .
C17 C 0.2546(4) 0.7825(3) 0.97592(19) 0.0357(7) Uani 1 1 d . . .
H17 H 0.3521 0.8594 1.0132 0.043 Uiso 1 1 calc R . .
C18 C 0.1664(4) 0.5747(4) 0.87425(19) 0.0412(7) Uani 1 1 d . . .
H18 H 0.1981 0.4988 0.8368 0.049 Uiso 1 1 calc R . .
N1 N 0.9178(3) 0.6751(3) 0.92581(15) 0.0318(5) Uani 1 1 d . . .
N2 N 0.3094(3) 0.6800(3) 0.92506(15) 0.0339(5) Uani 1 1 d . . .
O1 O 0.60424(19) 0.7053(2) 0.78945(10) 0.0435(5) Uani 1 1 d D . .
O2 O 0.7179(3) 0.9068(2) 0.88499(12) 0.0406(5) Uani 1 1 d . . .
O3 O 0.5357(3) 0.4463(2) 0.89890(13) 0.0427(5) Uani 1 1 d . . .
O4 O 0.3357(3) 0.2452(2) 0.95105(11) 0.0384(5) Uani 1 1 d . . .
O91 O 0.2656(4) 0.6001(7) 0.6776(3) 0.111(2) Uiso 0.50 1 d PD A -1
H91 H 0.3762 0.6341 0.7072 0.167 Uiso 0.50 1 d PD B -1
C91 C 0.2953(13) 0.5540(5) 0.6041(5) 0.084(3) Uiso 0.50 1 d PD A -1
O92 O 0.4489(12) 0.5384(8) 0.5844(6) 0.145(3) Uiso 0.50 1 d PD A -1
C92 C 0.1215(11) 0.5161(8) 0.5376(4) 0.070(2) Uiso 0.50 1 d PD A -1
C93 C 0.1591(11) 0.4674(8) 0.4556(4) 0.065(2) Uiso 0.50 1 d PD A -1
H93 H 0.2872 0.4619 0.4465 0.077 Uiso 0.50 1 calc PR A -1
C94 C 0.0197(11) 0.4276(8) 0.3882(4) 0.074(2) Uiso 0.50 1 d PD A -1
H94 H 0.0505 0.3932 0.3333 0.089 Uiso 0.50 1 calc PR A -1
C95 C -0.1594(11) 0.4367(8) 0.3989(5) 0.076(2) Uiso 0.50 1 d PD A -1
H95 H -0.2568 0.4088 0.3516 0.091 Uiso 0.50 1 calc PR A -1
C96 C -0.2063(12) 0.4885(11) 0.4817(6) 0.115(4) Uiso 0.50 1 d PD A -1
H96 H -0.3337 0.4960 0.4904 0.138 Uiso 0.50 1 calc PR A -1
C97 C -0.0564(11) 0.5280(9) 0.5497(5) 0.090(3) Uiso 0.50 1 d PD A -1
H97 H -0.0830 0.5637 0.6050 0.108 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 0.0033 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
O3 Co1 O4 114.13(9) . 2_667
O3 Co1 O2 151.24(9) . .
O4 Co1 O2 93.56(8) 2_667 .
O3 Co1 O1 91.92(8) . .
O4 Co1 O1 153.86(8) 2_667 .
O2 Co1 O1 60.33(7) . .
O3 Co1 N2 93.50(9) . .
O4 Co1 N2 90.78(8) 2_667 .
O2 Co1 N2 93.75(9) . .
O1 Co1 N2 89.71(7) . .
O3 Co1 N1 86.95(9) . .
O4 Co1 N1 88.12(8) 2_667 .
O2 Co1 N1 86.32(8) . .
O1 Co1 N1 91.28(7) . .
N2 Co1 N1 178.90(8) . .
O3 Co1 C1 121.35(9) . .
O4 Co1 C1 123.84(10) 2_667 .
O2 Co1 C1 30.31(8) . .
O1 Co1 C1 30.13(8) . .
N2 Co1 C1 93.88(9) . .
N1 Co1 C1 86.73(9) . .
O3 Co1 Co1 48.46(6) . 2_667
O4 Co1 Co1 68.20(6) 2_667 2_667
O2 Co1 Co1 160.21(6) . 2_667
O1 Co1 Co1 137.33(5) . 2_667
N2 Co1 Co1 79.43(6) . 2_667
N1 Co1 Co1 100.15(6) . 2_667
C1 Co1 Co1 166.66(7) . 2_667
O3 Co1 Co1 87.26(6) . 1_655
O4 Co1 Co1 88.69(6) 2_667 1_655
O2 Co1 Co1 85.68(6) . 1_655
O1 Co1 Co1 90.50(4) . 1_655
N2 Co1 Co1 179.20(7) . 1_655
N1 Co1 Co1 0.83(6) . 1_655
C1 Co1 Co1 85.92(6) . 1_655
Co1 Co1 Co1 100.916(11) 2_667 1_655
O1 C1 O2 119.0(3) . .
O1 C1 C2 120.4(3) . .
O2 C1 C2 120.6(3) . .
O1 C1 Co1 59.67(13) . .
O2 C1 Co1 59.64(14) . .
C2 C1 Co1 172.9(2) . .
C3 C2 C7 119.9(3) . .
C3 C2 C1 121.1(3) . .
C7 C2 C1 118.9(3) . .
C2 C3 C4 120.4(3) . .
C5 C4 C3 119.7(3) . .
C4 C5 C6 120.7(3) . .
C5 C6 C7 119.6(4) . .
C2 C7 C6 119.6(3) . .
O3 C8 O4 124.5(3) . .
O3 C8 C9 118.5(3) . .
O4 C8 C9 117.0(2) . .
C14 C9 C10 120.7(3) . .
C14 C9 C8 120.0(3) . .
C10 C9 C8 119.3(3) . .
C9 C10 C11 119.0(4) . .
C12 C11 C10 120.6(4) . .
C11 C12 C13 120.8(3) . .
C12 C13 C14 120.1(4) . .
C9 C14 C13 118.8(4) . .
N1 C15 C18 122.6(3) . 1_655
N1 C16 C17 121.8(3) . 1_655
N2 C17 C16 122.3(3) . 1_455
N2 C18 C15 121.1(3) . 1_455
C15 N1 C16 115.9(2) . .
C15 N1 Co1 122.31(19) . .
C16 N1 Co1 121.77(19) . .
C17 N2 C18 116.2(2) . .
C17 N2 Co1 123.27(19) . .
C18 N2 Co1 120.49(19) . .
C1 O1 Co1 90.20(15) . .
C1 O2 Co1 90.06(17) . .
C8 O3 Co1 156.3(2) . .
C8 O4 Co1 126.57(18) . 2_667
O92 C91 O91 124.4(9) . .
O92 C91 C92 120.2(8) . .
O91 C91 C92 115.4(6) . .
C97 C92 C93 118.6(7) . .
C97 C92 C91 127.0(6) . .
C93 C92 C91 114.4(6) . .
C94 C93 C92 122.5(7) . .
C95 C94 C93 120.0(7) . .
C94 C95 C96 120.1(7) . .
C97 C96 C95 117.6(8) . .
C92 C97 C96 121.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 1.990(2) .
Co1 O4 1.9988(18) 2_667
Co1 O2 2.160(2) .
Co1 O1 2.1605(17) .
Co1 N2 2.179(2) .
Co1 N1 2.183(2) .
Co1 C1 2.503(3) .
Co1 Co1 4.1736(8) 2_667
Co1 Co1 7.1488(4) 1_655
C1 O1 1.257(3) .
C1 O2 1.263(3) .
C1 C2 1.489(4) .
C2 C3 1.365(4) .
C2 C7 1.386(4) .
C3 C4 1.390(5) .
C4 C5 1.359(5) .
C5 C6 1.380(6) .
C6 C7 1.388(5) .
C8 O3 1.241(3) .
C8 O4 1.262(3) .
C8 C9 1.498(4) .
C9 C14 1.380(4) .
C9 C10 1.388(4) .
C10 C11 1.393(5) .
C11 C12 1.347(6) .
C12 C13 1.377(6) .
C13 C14 1.397(5) .
C15 N1 1.320(4) .
C15 C18 1.387(4) 1_655
C16 N1 1.339(3) .
C16 C17 1.371(4) 1_655
C17 N2 1.330(4) .
C17 C16 1.371(4) 1_455
C18 N2 1.333(4) .
C18 C15 1.387(4) 1_455
O4 Co1 1.9988(18) 2_667
O91 C91 1.244(7) .
C91 O92 1.202(8) .
C91 C92 1.512(11) .
C92 C97 1.330(8) .
C92 C93 1.392(8) .
C93 C94 1.357(7) .
C94 C95 1.327(8) .
C95 C96 1.435(9) .
C96 C97 1.411(8) .
#BEGIN Loops that were not found in dictionaries:
loop_
_cell_oxdiff_twin_id
_cell_oxdiff_twin_matrix_11
_cell_oxdiff_twin_matrix_12
_cell_oxdiff_twin_matrix_13
_cell_oxdiff_twin_matrix_21
_cell_oxdiff_twin_matrix_22
_cell_oxdiff_twin_matrix_23
_cell_oxdiff_twin_matrix_31
_cell_oxdiff_twin_matrix_32
_cell_oxdiff_twin_matrix_33
1 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 1.0000 -0.0001 -0.0001 -0.7575 -0.9998 -0.0000 -0.2534 0.0004 -1.0003
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.3986 5400 2274
2 0.6014 5386 2274
#END Loops that were not found in dictionaries
