#------------------------------------------------------------------------------
#$Date: 2018-09-10 21:23:40 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/28/7102828.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_7102828
loop_
_publ_author_name
'Jia, Hong-Peng'
'Li, Wei'
'Ju, Zhan-Feng'
'Zhang, Jie'
_publ_section_title
;
 A two-step field-induced magnetic transition in spin-canted systems
 observed only for the CoII coordination polymer
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              371
_journal_page_last               373
_journal_paper_doi               10.1039/b714678g
_journal_year                    2008
_chemical_formula_moiety         'C12 H14 Co3 N4 O16, 2(H2 O)'
_chemical_formula_sum            'C12 H18 Co3 N4 O18'
_chemical_formula_weight         683.1
_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                112.463(5)
_cell_angle_beta                 106.946(6)
_cell_angle_gamma                99.518(5)
_cell_formula_units_Z            1
_cell_length_a                   7.3879(19)
_cell_length_b                   9.073(2)
_cell_length_c                   9.1324(18)
_cell_measurement_reflns_used    1379
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      4.8534
_cell_volume                     513.9(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2000)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 98.1000
_diffrn_measured_fraction_theta_max 27.4835
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3973
_diffrn_reflns_theta_full        27.4835
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.499
_exptl_absorpt_correction_T_max  0.7882
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2004)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             343
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.419
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0378
_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)+(0.0701P)²+0.1051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                1975
_reflns_number_total             2312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714678g.txt
_cod_data_source_block           2:
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102828
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 0.11529(6) 0.24776(4) -0.22632(4) 0.01823(15) Uani 1 1 d . . .
Co2 Co 0.0000 0.0000 -1.0000 0.01605(16) Uani 1 2 d S . .
O1 O 0.1884(3) 0.5061(3) -0.1439(3) 0.0254(5) Uani 1 1 d . . .
O2 O 0.3236(4) 0.7060(3) -0.1990(3) 0.0325(6) Uani 1 1 d . . .
O3 O 0.3325(4) 0.4969(3) -0.8069(3) 0.0300(5) Uani 1 1 d . . .
O4 O 0.1404(3) 0.2323(3) -0.9923(2) 0.0231(5) Uani 1 1 d . . .
O5 O -0.0706(3) 0.0029(2) -0.6606(3) 0.0251(5) Uani 1 1 d . . .
N1 N 0.1034(3) 0.2696(3) -0.4552(3) 0.0166(5) Uani 1 1 d . . .
N2 N 0.0911(3) 0.1750(3) -0.7405(3) 0.0162(5) Uani 1 1 d . . .
C1 C 0.2414(4) 0.5579(3) -0.2397(3) 0.0191(6) Uani 1 1 d . . .
C2 C 0.1971(4) 0.4249(3) -0.4205(3) 0.0162(5) Uani 1 1 d . . .
C3 C 0.2438(4) 0.4647(3) -0.5389(3) 0.0187(6) Uani 1 1 d . . .
H3 H 0.3097 0.5764 -0.5121 0.022 Uiso 1 1 calc R . .
C4 C 0.1887(4) 0.3313(3) -0.6997(3) 0.0168(5) Uani 1 1 d . . .
C5 C 0.2263(4) 0.3581(3) -0.8435(3) 0.0187(6) Uani 1 1 d . . .
C6 C 0.0399(4) 0.1440(3) -0.6205(3) 0.0171(6) Uani 1 1 d . . .
O1W O 0.4227(3) 0.2713(3) -0.1521(3) 0.0275(5) Uani 1 1 d . . .
H2 H 0.4665 0.2633 -0.0647 0.033 Uiso 1 1 d R . .
H1 H 0.4954 0.3502 -0.1487 0.033 Uiso 1 1 d R . .
O2W O -0.1831(4) 0.2238(3) -0.2696(4) 0.0407(6) Uani 1 1 d . . .
H4 H -0.1998 0.3139 -0.2535 0.049 Uiso 1 1 d R . .
H5 H -0.2546 0.1848 -0.2323 0.049 Uiso 1 1 d R . .
O3W O 0.2693(4) -0.0472(3) -0.9481(3) 0.0421(7) Uani 1 1 d . . .
H7 H 0.2895 -0.1254 -1.0145 0.051 Uiso 1 1 d R . .
H6 H 0.3544 -0.0061 -0.8523 0.051 Uiso 1 1 d R . .
O4W O 0.4218(5) 0.9105(5) -0.3683(5) 0.0919(15) Uani 1 1 d . . .
H8 H 0.4578 0.9273 -0.4382 0.110 Uiso 1 1 d R . .
H9 H 0.3592 0.9728 -0.3340 0.110 Uiso 1 1 d R . .
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
O5 Co1 O2W 94.65(10) 2_554 . ?
O5 Co1 O1 168.53(8) 2_554 . ?
O2W Co1 O1 92.14(10) . . ?
O5 Co1 O1W 85.29(9) 2_554 . ?
O2W Co1 O1W 172.63(9) . . ?
O1 Co1 O1W 89.15(9) . . ?
O5 Co1 O4 87.68(8) 2_554 1_556 ?
O2W Co1 O4 86.37(10) . 1_556 ?
O1 Co1 O4 101.98(8) . 1_556 ?
O1W Co1 O4 86.26(9) . 1_556 ?
O5 Co1 N1 93.31(8) 2_554 . ?
O2W Co1 N1 95.78(10) . . ?
O1 Co1 N1 76.80(8) . . ?
O1W Co1 N1 91.58(9) . . ?
O4 Co1 N1 177.54(8) 1_556 . ?
O3W Co2 O3W 180.000(1) . 2_553 ?
O3W Co2 N2 90.79(9) . . ?
O3W Co2 N2 89.21(9) 2_553 . ?
O3W Co2 N2 89.21(9) . 2_553 ?
O3W Co2 N2 90.79(9) 2_553 2_553 ?
N2 Co2 N2 180.000(1) . 2_553 ?
O3W Co2 O4 89.73(11) . . ?
O3W Co2 O4 90.27(11) 2_553 . ?
N2 Co2 O4 76.97(8) . . ?
N2 Co2 O4 103.03(8) 2_553 . ?
O3W Co2 O4 90.27(11) . 2_553 ?
O3W Co2 O4 89.73(11) 2_553 2_553 ?
N2 Co2 O4 103.03(8) . 2_553 ?
N2 Co2 O4 76.97(8) 2_553 2_553 ?
O4 Co2 O4 180.0 . 2_553 ?
C1 O1 Co1 116.21(18) . . ?
C5 O4 Co1 123.51(18) . 1_554 ?
C5 O4 Co2 115.74(17) . . ?
Co1 O4 Co2 120.61(9) 1_554 . ?
C6 O5 Co1 145.1(2) . 2_554 ?
C2 N1 C6 118.3(2) . . ?
C2 N1 Co1 112.27(17) . . ?
C6 N1 Co1 128.65(18) . . ?
C4 N2 C6 119.1(2) . . ?
C4 N2 Co2 115.16(18) . . ?
C6 N2 Co2 125.34(17) . . ?
O2 C1 O1 125.5(3) . . ?
O2 C1 C2 118.3(2) . . ?
O1 C1 C2 116.3(2) . . ?
N1 C2 C3 123.4(2) . . ?
N1 C2 C1 114.3(2) . . ?
C3 C2 C1 122.2(2) . . ?
C2 C3 C4 115.7(2) . . ?
C2 C3 H3 122.2 . . ?
C4 C3 H3 122.2 . . ?
N2 C4 C3 122.7(2) . . ?
N2 C4 C5 116.0(2) . . ?
C3 C4 C5 121.1(2) . . ?
O3 C5 O4 126.7(3) . . ?
O3 C5 C4 117.8(2) . . ?
O4 C5 C4 115.5(2) . . ?
O5 C6 N2 120.5(2) . . ?
O5 C6 N1 119.0(2) . . ?
N2 C6 N1 120.4(2) . . ?
Co1 O1W H2 111.9 . . ?
Co1 O1W H1 117.6 . . ?
H2 O1W H1 110.9 . . ?
Co1 O2W H4 108.8 . . ?
Co1 O2W H5 130.4 . . ?
H4 O2W H5 104.3 . . ?
Co2 O3W H7 123.4 . . ?
Co2 O3W H6 123.1 . . ?
H7 O3W H6 111.6 . . ?
H8 O4W H9 111.2 . . ?
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
Co1 O5 2.027(2) 2_554 ?
Co1 O2W 2.081(3) . ?
Co1 O1 2.085(2) . ?
Co1 O1W 2.120(2) . ?
Co1 O4 2.151(2) 1_556 ?
Co1 N1 2.152(2) . ?
Co2 O3W 2.062(2) . ?
Co2 O3W 2.062(2) 2_553 ?
Co2 N2 2.106(2) . ?
Co2 N2 2.106(2) 2_553 ?
Co2 O4 2.155(2) . ?
Co2 O4 2.155(2) 2_553 ?
O1 C1 1.262(3) . ?
O2 C1 1.237(3) . ?
O3 C5 1.230(3) . ?
O4 C5 1.275(3) . ?
O4 Co1 2.151(2) 1_554 ?
O5 C6 1.250(3) . ?
O5 Co1 2.027(2) 2_554 ?
N1 C2 1.332(3) . ?
N1 C6 1.376(3) . ?
N2 C4 1.331(4) . ?
N2 C6 1.365(3) . ?
C1 C2 1.524(4) . ?
C2 C3 1.375(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.515(4) . ?
O1W H2 0.8051 . ?
O1W H1 0.8050 . ?
O2W H4 0.8107 . ?
O2W H5 0.8089 . ?
O3W H7 0.8077 . ?
O3W H6 0.8077 . ?
O4W H8 0.8131 . ?
O4W H9 0.8167 . ?
