#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:03:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180166 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/62/7106231.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_7106231
loop_
_publ_author_name
'Kuang-Lieh Lu'
'Chen-I Yang'
'Po-Hsiang Chuang'
_publ_section_title
;
 Slow Magnetic Relaxation in A Cobalt Magnetic Chain
;
_journal_name_full               Chem.Commun.
_journal_page_first              4445
_journal_paper_doi               10.1039/c1cc00036e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C10 H8 Co N2 O4'
_chemical_formula_weight         279.11
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.139(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.840(3)
_cell_length_b                   4.8670(14)
_cell_length_c                   19.354(6)
_cell_measurement_temperature    200(2)
_cell_volume                     1018.4(5)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       APEXII
_computing_data_reduction        DENZO-SMN
_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      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  APEXIICCD
_diffrn_measurement_method       'ω 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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7171
_diffrn_reflns_theta_full        28.58
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             423
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.167
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0545P)²+0.2940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                2129
_reflns_number_total             2579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc00036e.txt
_cod_data_source_block           hsp_980918_etbpo_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7106231
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_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
C1 C 0.28604(18) 0.4879(5) 0.12002(11) 0.0201(4) Uani 1 1 d . . .
C2 C 0.32082(19) 0.5431(5) 0.05287(11) 0.0218(4) Uani 1 1 d . . .
C3 C 0.5330(2) 0.3819(4) 0.40289(12) 0.0210(4) Uani 1 1 d . . .
C4 C 0.57230(19) 0.3079(4) 0.33302(11) 0.0182(4) Uani 1 1 d . . .
C5 C 0.2136(2) 0.1488(4) 0.31806(11) 0.0202(4) Uani 1 1 d . . .
C6 C 0.1972(2) 0.2830(5) 0.12848(12) 0.0250(5) Uani 1 1 d . . .
H6 H 0.1728 0.2435 0.1725 0.030 Uiso 1 1 calc R . .
C7 C 0.1454(2) 0.1384(5) 0.07128(14) 0.0312(5) Uani 1 1 d . . .
H7 H 0.0869 0.0024 0.0773 0.037 Uiso 1 1 calc R . .
C8 C 0.2683(2) 0.3991(5) -0.00435(13) 0.0296(5) Uani 1 1 d . . .
H8 H 0.2917 0.4384 -0.0486 0.036 Uiso 1 1 calc R . .
C9 C 0.1809(2) 0.1971(6) 0.00531(14) 0.0344(6) Uani 1 1 d . . .
H9 H 0.1459 0.1002 -0.0326 0.041 Uiso 1 1 calc R . .
C10 C 0.0889(2) 0.0122(5) 0.32260(17) 0.0385(7) Uani 1 1 d . . .
H10A H 0.0604 -0.0578 0.2779 0.058 Uiso 1 1 calc R . .
H10B H 0.0306 0.1442 0.3375 0.058 Uiso 1 1 calc R . .
H10C H 0.0965 -0.1363 0.3553 0.058 Uiso 1 1 calc R . .
Co1 Co 0.36078(3) 0.63134(6) 0.288829(15) 0.01945(11) Uani 1 1 d . . .
N1 N 0.34030(16) 0.6285(4) 0.17708(10) 0.0195(4) Uani 1 1 d . . .
N2 N 0.58948(17) 0.2444(4) 0.45621(10) 0.0234(4) Uani 1 1 d . . .
O1 O 0.51870(14) 0.4313(3) 0.28111(8) 0.0216(3) Uani 1 1 d . . .
O2 O 0.45251(15) 0.5637(3) 0.40756(9) 0.0265(4) Uani 1 1 d . . .
H2 H 0.4473 0.6034 0.4484 0.040 Uiso 1 1 calc R . .
O3 O 0.21525(15) 0.4072(3) 0.31431(9) 0.0262(4) Uani 1 1 d . . .
O4 O 0.31019(14) 1.0050(3) 0.31944(9) 0.0255(4) Uani 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
_geom_angle_publ_flag
N1 C1 C6 120.7(2) . . ?
N1 C1 C2 120.9(2) . . ?
C6 C1 C2 118.4(2) . . ?
C8 C2 N2 119.9(2) . 2_655 ?
C8 C2 C1 121.1(2) . . ?
N2 C2 C1 119.0(2) 2_655 . ?
O2 C3 N2 125.5(2) . . ?
O2 C3 C4 118.90(19) . . ?
N2 C3 C4 115.64(19) . . ?
O1 C4 N1 119.3(2) . 2_645 ?
O1 C4 C3 117.21(19) . . ?
N1 C4 C3 123.51(19) 2_645 . ?
O4 C5 O3 122.8(2) 1_545 . ?
O4 C5 C10 120.0(2) 1_545 . ?
O3 C5 C10 117.2(2) . . ?
C7 C6 C1 120.4(2) . . ?
C9 C7 C6 120.2(2) . . ?
C9 C8 C2 119.5(2) . . ?
C8 C9 C7 120.4(2) . . ?
O1 Co1 O4 136.42(6) . . ?
O1 Co1 O3 116.69(7) . . ?
O4 Co1 O3 100.60(7) . . ?
O1 Co1 N1 87.04(7) . . ?
O4 Co1 N1 106.97(7) . . ?
O3 Co1 N1 102.52(7) . . ?
C4 N1 C1 118.46(19) 2_655 . ?
C4 N1 Co1 96.99(13) 2_655 . ?
C1 N1 Co1 143.59(15) . . ?
C3 N2 C2 122.39(19) . 2_645 ?
C4 O1 Co1 121.25(14) . . ?
C5 O3 Co1 124.82(15) . . ?
C5 O4 Co1 138.12(15) 1_565 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.393(3) . ?
C1 C6 1.404(3) . ?
C1 C2 1.405(3) . ?
C2 C8 1.397(3) . ?
C2 N2 1.400(3) 2_655 ?
C3 O2 1.250(3) . ?
C3 N2 1.341(3) . ?
C3 C4 1.491(3) . ?
C4 O1 1.274(3) . ?
C4 N1 1.313(3) 2_645 ?
C5 O4 1.258(3) 1_545 ?
C5 O3 1.260(3) . ?
C5 C10 1.515(3) . ?
C6 C7 1.395(3) . ?
C7 C9 1.390(4) . ?
C8 C9 1.387(4) . ?
Co1 O1 1.9844(16) . ?
Co1 O4 2.0013(17) . ?
Co1 O3 2.0086(17) . ?
Co1 N1 2.158(2) . ?
N1 C4 1.313(3) 2_655 ?
N2 C2 1.400(3) 2_645 ?
O4 C5 1.258(3) 1_565 ?
