#------------------------------------------------------------------------------
#$Date: 2015-07-11 00:43:24 +0300 (Sat, 11 Jul 2015) $
#$Revision: 143586 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/52/7035221.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_7035221
loop_
_publ_author_name
'Marino, Nadia'
'Armentano, Donatella'
'De Munno, Giovanni'
'Lloret, Francesc'
'Cano, Joan'
'Julve, Miguel'
_publ_section_title
;
 Towards a better understanding of honeycomb alternating magnetic
 networks.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11040
_journal_page_last               11051
_journal_paper_doi               10.1039/c5dt00553a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C12 H16 Co2 N4 O8, (O5)'
_chemical_formula_sum            'C12 H16 Co2 N4 O13'
_chemical_formula_weight         542.15
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-12-16 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.4550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4514(2)
_cell_length_b                   16.7427(4)
_cell_length_c                   6.1969(2)
_cell_measurement_reflns_used    3299
_cell_measurement_temperature    296(2)
_cell_volume                     961.08(4)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7834
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.291
_diffrn_reflns_theta_min         2.433
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             548
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'slow diffusion'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0569P)²+0.7362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1361
_reflns_number_total             1603
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00553a1.cif
_cod_data_source_block           cobmox3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035221--7035223.cif.
;
_cod_database_code               7035221
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.840
_shelx_estimated_absorpt_t_max   0.931
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.5000 0.67009(2) 0.5000 0.02892(13) Uani 1 2 d S T P
C1 C 0.4531(3) 0.5000 0.3892(4) 0.0247(5) Uani 1 2 d S T P
N1 N 0.41576(17) 0.57079(10) 0.2989(3) 0.0285(3) Uani 1 1 d . . .
C2 C 0.3353(2) 0.57085(14) 0.0938(3) 0.0370(4) Uani 1 1 d . . .
H2 H 0.3064 0.6192 0.0249 0.044 Uiso 1 1 calc R U .
C3 C 0.2950(4) 0.5000 -0.0158(5) 0.0413(7) Uani 1 2 d S T P
H3 H 0.2423 0.5000 -0.1595 0.050 Uiso 1 2 calc R U P
C4 C 0.2416(2) 0.72762(11) 0.6064(3) 0.0296(4) Uani 1 1 d . . .
O1 O 0.33683(17) 0.67763(9) 0.6800(3) 0.0391(4) Uani 1 1 d . . .
O2 O 0.36585(16) 0.75479(10) 0.3141(3) 0.0376(3) Uani 1 1 d . . .
O1W O 1.0000 0.3417(4) 1.0000 0.0662(16) Uiso 0.5 2 d S . P
O2W O 1.0790(8) 0.4576(5) 1.3521(13) 0.129(3) Uiso 0.5 1 d . . P
O3W O 1.0406(7) 0.6172(4) 1.2191(10) 0.0972(17) Uiso 0.5 1 d . . P
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
O1 Co1 O1 173.04(9) . 2_656
O1 Co1 O2 79.69(5) . .
O1 Co1 O2 95.55(6) 2_656 .
O1 Co1 O2 95.55(6) . 2_656
O1 Co1 O2 79.69(6) 2_656 2_656
O2 Co1 O2 94.51(10) . 2_656
O1 Co1 N1 97.48(7) . .
O1 Co1 N1 87.96(6) 2_656 .
O2 Co1 N1 95.26(6) . .
O2 Co1 N1 164.93(6) 2_656 .
O1 Co1 N1 87.96(6) . 2_656
O1 Co1 N1 97.47(7) 2_656 2_656
O2 Co1 N1 164.93(6) . 2_656
O2 Co1 N1 95.26(6) 2_656 2_656
N1 Co1 N1 77.69(8) . 2_656
O1 Co1 Co1 135.10(5) . 8_565
O1 Co1 Co1 39.81(4) 2_656 8_565
O2 Co1 Co1 95.65(4) . 8_565
O2 Co1 Co1 39.90(4) 2_656 8_565
N1 Co1 Co1 127.40(4) . 8_565
N1 Co1 Co1 99.21(4) 2_656 8_565
O1 Co1 Co1 39.81(4) . 7_566
O1 Co1 Co1 135.10(5) 2_656 7_566
O2 Co1 Co1 39.90(4) . 7_566
O2 Co1 Co1 95.65(4) 2_656 7_566
N1 Co1 Co1 99.21(4) . 7_566
N1 Co1 Co1 127.40(4) 2_656 7_566
Co1 Co1 Co1 120.963(13) 8_565 7_566
O1 Co1 Co1 93.48(4) . 6_565
O1 Co1 Co1 93.48(4) 2_656 6_565
O2 Co1 Co1 132.74(5) . 6_565
O2 Co1 Co1 132.74(5) 2_656 6_565
N1 Co1 Co1 38.85(4) . 6_565
N1 Co1 Co1 38.85(4) 2_656 6_565
Co1 Co1 Co1 119.519(7) 8_565 6_565
Co1 Co1 Co1 119.519(7) 7_566 6_565
O1 Co1 Co1 148.04(5) . 1_655
O1 Co1 Co1 31.96(5) 2_656 1_655
O2 Co1 Co1 119.83(4) . 1_655
O2 Co1 Co1 60.17(4) 2_656 1_655
N1 Co1 Co1 104.89(4) . 1_655
N1 Co1 Co1 75.11(4) 2_656 1_655
Co1 Co1 Co1 29.519(7) 8_565 1_655
Co1 Co1 Co1 150.481(7) 7_566 1_655
Co1 Co1 Co1 90.0 6_565 1_655
O1 Co1 Co1 118.03(4) . 3_545
O1 Co1 Co1 68.64(5) 2_656 3_545
O2 Co1 Co1 146.67(4) . 3_545
O2 Co1 Co1 110.28(5) 2_656 3_545
N1 Co1 Co1 56.50(4) . 3_545
N1 Co1 Co1 36.43(4) 2_656 3_545
Co1 Co1 Co1 90.074(7) 8_565 3_545
Co1 Co1 Co1 148.964(7) 7_566 3_545
Co1 Co1 Co1 29.445(2) 6_565 3_545
Co1 Co1 Co1 60.555(1) 1_655 3_545
O1 Co1 Co1 139.29(4) . 6_665
O1 Co1 Co1 45.95(5) 2_656 6_665
O2 Co1 Co1 140.92(4) . 6_665
O2 Co1 Co1 85.66(4) 2_656 6_665
N1 Co1 Co1 79.52(4) . 6_665
N1 Co1 Co1 51.53(4) 2_656 6_665
Co1 Co1 Co1 60.593(4) 8_565 6_665
Co1 Co1 Co1 178.444(10) 7_566 6_665
Co1 Co1 Co1 58.926(3) 6_565 6_665
Co1 Co1 Co1 31.074(3) 1_655 6_665
Co1 Co1 Co1 29.481(3) 3_545 6_665
N1 C1 N1 126.3(2) 6_565 .
N1 C1 C1 116.83(11) 6_565 2_656
N1 C1 C1 116.83(11) . 2_656
C1 N1 C2 116.86(18) . .
C1 N1 Co1 114.32(13) . .
C2 N1 Co1 128.78(14) . .
N1 C2 C3 120.8(2) . .
N1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C2 C3 C2 118.2(3) . 6_565
C2 C3 H3 120.9 . .
C2 C3 H3 120.9 6_565 .
O1 C4 O2 126.75(17) . 7_566
O1 C4 C4 116.6(2) . 7_566
O2 C4 C4 116.7(2) 7_566 7_566
C4 O1 Co1 113.76(12) . .
C4 O2 Co1 113.25(12) 7_566 .
O3W O1W O3W 125.5(7) 6_565 5_767
O3W O1W O2W 14.9(3) 6_565 .
O3W O1W O2W 110.8(4) 5_767 .
O3W O1W O2 139.9(3) 6_565 4_646
O3W O1W O2 72.0(3) 5_767 4_646
O2W O1W O2 138.95(17) . 4_646
O2W O2W O3W 146.4(4) 6_565 6_565
O2W O2W O3W 17.29(19) 6_565 .
O3W O2W O3W 129.1(5) 6_565 .
O2W O2W O1W 131.91(18) 6_565 .
O3W O2W O1W 14.9(3) 6_565 .
O3W O2W O1W 114.7(3) . .
O2W O2W O2W 61.2(3) 6_565 5_768
O3W O2W O2W 130.1(6) 6_565 5_768
O3W O2W O2W 70.8(3) . 5_768
O1W O2W O2W 134.6(4) . 5_768
O1W O3W O2W 150.1(6) 5_767 6_565
O1W O3W O3W 27.2(3) 5_767 2_757
O2W O3W O3W 123.1(4) 6_565 2_757
O1W O3W O2W 134.3(5) 5_767 .
O2W O3W O2W 16.3(3) 6_565 .
O3W O3W O2W 107.07(19) 2_757 .
O1W O3W O2 77.7(3) 5_767 8_566
O2W O3W O2 127.1(4) 6_565 8_566
O3W O3W O2 98.6(2) 2_757 8_566
O2W O3W O2 135.0(3) . 8_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0788(16) .
Co1 O1 2.0788(16) 2_656
Co1 O2 2.0893(15) .
Co1 O2 2.0894(15) 2_656
Co1 N1 2.1348(16) .
Co1 N1 2.1348(16) 2_656
Co1 Co1 5.4306(4) 8_565
Co1 Co1 5.4306(4) 7_566
Co1 Co1 5.6956(7) 6_565
Co1 Co1 9.4514(2) 1_655
Co1 Co1 9.61310(19) 3_545
Co1 Co1 11.0349(4) 6_665
C1 N1 1.3281(19) 6_565
C1 N1 1.3281(19) .
C1 C1 1.479(5) 2_656
N1 C2 1.345(2) .
C2 C3 1.382(3) .
C2 H2 0.9300 .
C3 C2 1.382(3) 6_565
C3 H3 0.9300 .
C4 O1 1.247(2) .
C4 O2 1.249(2) 7_566
C4 C4 1.552(4) 7_566
O2 C4 1.249(2) 7_566
O1W O3W 1.502(7) 6_565
O1W O3W 1.502(7) 5_767
O1W O2W 2.904(10) .
O1W O2 2.915(4) 4_646
O2W O2W 1.420(17) 6_565
O2W O3W 1.504(10) 6_565
O2W O3W 2.799(11) .
O2W O2W 2.949(17) 5_768
O3W O1W 1.502(7) 5_767
O3W O2W 1.504(10) 6_565
O3W O3W 2.671(12) 2_757
O3W O2 2.838(7) 8_566
