#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:37:48 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179928 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/23/7022325.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_7022325
loop_
_publ_author_name
'Zheng, Yan-Zhen'
'Qin, Lei'
'Zheng, Zhiping'
'Xue, Wei'
'Chen, Xiao-Ming'
_publ_section_title
;
 Assembly of alternating spin-chains with magnetically anisotropic
 cobalt(II) dimers.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1770
_journal_page_last               1777
_journal_paper_doi               10.1039/c2dt32362a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C11 H12 Co N2 O4'
_chemical_formula_weight         295.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                84.7960(10)
_cell_angle_beta                 84.6270(10)
_cell_angle_gamma                85.9490(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2601(5)
_cell_length_b                   7.9312(5)
_cell_length_c                   9.9686(7)
_cell_measurement_temperature    288(2)
_cell_volume                     568.01(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      288(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5858
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_T_max  0.7120
_exptl_absorpt_correction_T_min  0.6034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0232
_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)+(0.0461P)²+0.1433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                2123
_reflns_number_total             2206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32362a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'REFALL' changed
to 'refall' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022325
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
Co1 Co 0.30052(3) 0.42481(2) 0.45385(2) 0.02161(10) Uani 1 1 d
O1 O 0.49702(16) 0.59700(16) 0.38262(12) 0.0278(3) Uani 1 1 d
O2 O 0.53072(19) 0.37293(16) 0.26533(14) 0.0353(3) Uani 1 1 d
O3 O 0.86722(15) 0.44959(14) 0.40517(11) 0.0236(2) Uani 1 1 d
O4 O 1.14273(16) 0.50626(16) 0.30068(12) 0.0286(3) Uani 1 1 d
N1 N 0.2639(2) 0.17335(17) 0.48577(15) 0.0266(3) Uani 1 1 d
N2 N 0.2739(2) -0.0954(2) 0.55788(19) 0.0368(4) Uani 1 1 d
C1 C 0.7002(2) 0.6154(2) 0.18219(16) 0.0230(3) Uani 1 1 d
C2 C 0.8816(2) 0.6164(2) 0.19207(16) 0.0226(3) Uani 1 1 d
C3 C 0.6005(3) 0.7196(3) 0.0730(2) 0.0338(4) Uani 1 1 d
C4 C 0.7192(3) 0.8565(3) 0.0005(2) 0.0369(4) Uani 1 1 d
C5 C 0.9139(3) 0.7832(3) -0.0354(2) 0.0359(4) Uani 1 1 d
C6 C 1.0084(3) 0.7149(3) 0.0900(2) 0.0315(4) Uani 1 1 d
C7 C 0.5723(2) 0.5175(2) 0.28261(17) 0.0242(3) Uani 1 1 d
C8 C 0.9690(2) 0.51773(19) 0.30773(16) 0.0213(3) Uani 1 1 d
C9 C 0.2038(3) 0.0810(2) 0.3897(2) 0.0335(4) Uani 1 1 d
C10 C 0.2095(3) -0.0848(3) 0.4333(2) 0.0388(5) Uani 1 1 d
C11 C 0.3055(3) 0.0610(2) 0.58534(19) 0.0314(4) Uani 1 1 d
H3A H 0.570(3) 0.646(3) 0.009(2) 0.048(7) Uiso 1 1 d
H3B H 0.484(4) 0.774(3) 0.115(2) 0.047(6) Uiso 1 1 d
H4A H 0.666(3) 0.905(3) -0.081(2) 0.046(6) Uiso 1 1 d
H4B H 0.722(4) 0.952(3) 0.061(3) 0.056(7) Uiso 1 1 d
H5A H 0.907(4) 0.692(3) -0.095(3) 0.051(7) Uiso 1 1 d
H5B H 0.992(3) 0.867(3) -0.087(2) 0.037(6) Uiso 1 1 d
H6A H 1.047(4) 0.801(4) 0.135(3) 0.059(8) Uiso 1 1 d
H6B H 1.115(3) 0.645(3) 0.061(2) 0.038(6) Uiso 1 1 d
H9 H 0.170(3) 0.128(3) 0.314(3) 0.047(7) Uiso 1 1 d
H10 H 0.185(4) -0.176(4) 0.397(3) 0.065(8) Uiso 1 1 d
H11 H 0.357(3) 0.083(3) 0.662(2) 0.033(5) Uiso 1 1 d
H2N H 0.296(3) -0.181(3) 0.608(2) 0.040(6) Uiso 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
N1 Co1 O4 104.43(6) . 1_455
N1 Co1 O3 109.11(5) . 2_666
O4 Co1 O3 93.80(5) 1_455 2_666
N1 Co1 O1 142.36(5) . .
O4 Co1 O1 90.98(5) 1_455 .
O3 Co1 O1 103.75(5) 2_666 .
N1 Co1 O1 90.34(5) . 2_666
O4 Co1 O1 165.11(5) 1_455 2_666
O3 Co1 O1 82.89(4) 2_666 2_666
O1 Co1 O1 75.83(5) . 2_666
C7 O1 Co1 97.82(10) . .
C7 O1 Co1 108.21(10) . 2_666
Co1 O1 Co1 104.17(5) . 2_666
C8 O3 Co1 126.05(10) . 2_666
C8 O4 Co1 126.07(11) . 1_655
C11 N1 C9 105.19(15) . .
C11 N1 Co1 131.61(13) . .
C9 N1 Co1 122.83(12) . .
C11 N2 C10 107.92(16) . .
C2 C1 C7 123.26(14) . .
C2 C1 C3 123.52(15) . .
C7 C1 C3 113.16(14) . .
C1 C2 C8 120.52(14) . .
C1 C2 C6 122.59(15) . .
C8 C2 C6 116.89(15) . .
C1 C3 C4 111.78(16) . .
C5 C4 C3 110.20(16) . .
C4 C5 C6 111.67(16) . .
C2 C6 C5 112.54(16) . .
O2 C7 O1 121.53(16) . .
O2 C7 C1 122.01(16) . .
O1 C7 C1 116.26(14) . .
O4 C8 O3 123.59(15) . .
O4 C8 C2 116.70(14) . .
O3 C8 C2 119.71(14) . .
C10 C9 N1 109.90(18) . .
C9 C10 N2 105.79(18) . .
N1 C11 N2 111.19(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.0231(14) .
Co1 O4 2.0261(12) 1_455
Co1 O3 2.0525(12) 2_666
Co1 O1 2.0770(12) .
Co1 O1 2.2825(12) 2_666
O1 C7 1.286(2) .
O1 Co1 2.2825(12) 2_666
O2 C7 1.237(2) .
O3 C8 1.268(2) .
O3 Co1 2.0525(12) 2_666
O4 C8 1.254(2) .
O4 Co1 2.0261(12) 1_655
N1 C11 1.315(2) .
N1 C9 1.376(2) .
N2 C11 1.334(3) .
N2 C10 1.361(3) .
C1 C2 1.330(2) .
C1 C7 1.502(2) .
C1 C3 1.514(2) .
C2 C8 1.499(2) .
C2 C6 1.509(2) .
C3 C4 1.523(3) .
C4 C5 1.514(3) .
C5 C6 1.520(3) .
C9 C10 1.346(3) .
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
N2 H2N O2 0.82(2) 2.28(2) 3.047(2) 157(2) 2_656
N2 H2N O3 0.82(2) 2.53(2) 3.037(2) 121(2) 2_656
