#------------------------------------------------------------------------------
#$Date: 2018-09-10 21:23:40 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/28/7102827.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_7102827
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 Mn3 N4 O16, 2(H2 O)'
_chemical_formula_sum            'C12 H18 Mn3 N4 O18'
_chemical_formula_weight         671.12
_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                112.158(2)
_cell_angle_beta                 107.435(4)
_cell_angle_gamma                100.623(4)
_cell_formula_units_Z            1
_cell_length_a                   7.499(4)
_cell_length_b                   9.246(5)
_cell_length_c                   9.374(5)
_cell_measurement_reflns_used    1664
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.4410
_cell_measurement_theta_min      2.5257
_cell_volume                     540.8(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4202
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  0.8244
_exptl_absorpt_correction_T_min  0.5757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             337
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0282
_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)+(0.0568P)²+0.2844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                2149
_reflns_number_total             2410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714678g.txt
_cod_data_source_block           1
_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               7102827
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
Mn1 Mn 0.10955(5) 0.74916(4) -0.22562(4) 0.02055(13) Uani 1 1 d . . .
Mn2 Mn 0.0000 0.5000 -1.0000 0.01929(14) Uani 1 2 d S . .
O1 O 0.1945(3) 1.0119(2) -0.15382(19) 0.0295(4) Uani 1 1 d . . .
O2 O 0.3279(3) 1.2099(2) -0.2072(2) 0.0386(5) Uani 1 1 d . . .
O3 O 0.3315(3) 1.0092(2) -0.8018(2) 0.0315(4) Uani 1 1 d . . .
O4 O 0.1409(3) 0.74630(19) -0.98359(19) 0.0261(4) Uani 1 1 d . . .
O5 O -0.0471(3) 0.50871(19) -0.6605(2) 0.0337(4) Uani 1 1 d . . .
N1 N 0.1121(3) 0.7760(2) -0.4586(2) 0.0186(4) Uani 1 1 d . . .
N2 N 0.1016(3) 0.6860(2) -0.7361(2) 0.0177(4) Uani 1 1 d . . .
C1 C 0.2455(3) 1.0623(3) -0.2469(3) 0.0216(4) Uani 1 1 d . . .
C2 C 0.2011(3) 0.9319(2) -0.4241(2) 0.0170(4) Uani 1 1 d . . .
C3 C 0.2458(3) 0.9732(2) -0.5392(3) 0.0195(4) Uani 1 1 d . . .
H3 H 0.3093 1.0847 -0.5121 0.023 Uiso 1 1 calc R . .
C4 C 0.1929(3) 0.8431(2) -0.6963(2) 0.0166(4) Uani 1 1 d . . .
C5 C 0.2266(3) 0.8706(3) -0.8373(3) 0.0204(4) Uani 1 1 d . . .
C6 C 0.0556(3) 0.6531(3) -0.6190(2) 0.0193(4) Uani 1 1 d . . .
O1W O 0.4266(3) 0.7697(2) -0.1442(2) 0.0322(4) Uani 1 1 d . . .
H1 H 0.5039 0.8463 -0.1484 0.039 Uiso 1 1 d R . .
H2 H 0.4756 0.7740 -0.0478 0.039 Uiso 1 1 d R . .
O2W O -0.2041(3) 0.7163(3) -0.2850(3) 0.0459(5) Uani 1 1 d . . .
H4 H -0.2264 0.8052 -0.2369 0.055 Uiso 1 1 d R . .
H5 H -0.2421 0.6843 -0.3903 0.055 Uiso 1 1 d R . .
O3W O 0.2836(3) 0.4605(3) -0.9562(3) 0.0506(6) Uani 1 1 d . . .
H6 H 0.3879 0.5004 -0.8662 0.061 Uiso 1 1 d R . .
H7 H 0.2861 0.3783 -1.0360 0.061 Uiso 1 1 d R . .
O4W O 0.4072(4) 1.4207(3) -0.3689(4) 0.0817(10) Uani 1 1 d . . .
H9 H 0.3286 1.4548 -0.3261 0.098 Uiso 1 1 d R . .
H8 H 0.4895 1.4913 -0.3764 0.098 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'
Mn Mn 0.3368 0.7283 '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 Mn1 O1 167.04(7) 2_564 . ?
O5 Mn1 O2W 91.18(8) 2_564 . ?
O1 Mn1 O2W 94.29(8) . . ?
O5 Mn1 O1W 86.17(7) 2_564 . ?
O1 Mn1 O1W 89.64(7) . . ?
O2W Mn1 O1W 173.08(8) . . ?
O5 Mn1 O4 89.32(6) 2_564 1_556 ?
O1 Mn1 O4 102.50(6) . 1_556 ?
O2W Mn1 O4 88.98(8) . 1_556 ?
O1W Mn1 O4 84.60(7) . 1_556 ?
O5 Mn1 N1 94.81(7) 2_564 . ?
O1 Mn1 N1 72.95(6) . . ?
O2W Mn1 N1 96.06(8) . . ?
O1W Mn1 N1 90.54(7) . . ?
O4 Mn1 N1 173.41(6) 1_556 . ?
O3W Mn2 O3W 180.000(1) . 2_563 ?
O3W Mn2 N2 87.47(7) . 2_563 ?
O3W Mn2 N2 92.53(7) 2_563 2_563 ?
O3W Mn2 N2 92.53(7) . . ?
O3W Mn2 N2 87.47(7) 2_563 . ?
N2 Mn2 N2 180.000(1) 2_563 . ?
O3W Mn2 O4 88.87(9) . . ?
O3W Mn2 O4 91.13(9) 2_563 . ?
N2 Mn2 O4 106.46(7) 2_563 . ?
N2 Mn2 O4 73.54(7) . . ?
O3W Mn2 O4 91.13(9) . 2_563 ?
O3W Mn2 O4 88.87(9) 2_563 2_563 ?
N2 Mn2 O4 73.54(7) 2_563 2_563 ?
N2 Mn2 O4 106.46(7) . 2_563 ?
O4 Mn2 O4 180.00(9) . 2_563 ?
C1 O1 Mn1 119.45(14) . . ?
C5 O4 Mn1 126.44(14) . 1_554 ?
C5 O4 Mn2 117.04(14) . . ?
Mn1 O4 Mn2 116.50(7) 1_554 . ?
C6 O5 Mn1 151.48(17) . 2_564 ?
C2 N1 C6 117.78(18) . . ?
C2 N1 Mn1 113.40(13) . . ?
C6 N1 Mn1 128.37(14) . . ?
C4 N2 C6 118.98(18) . . ?
C4 N2 Mn2 116.89(14) . . ?
C6 N2 Mn2 123.63(14) . . ?
O2 C1 O1 125.3(2) . . ?
O2 C1 C2 117.5(2) . . ?
O1 C1 C2 117.12(19) . . ?
N1 C2 C3 123.23(19) . . ?
N1 C2 C1 114.46(18) . . ?
C3 C2 C1 122.30(18) . . ?
C2 C3 C4 116.22(19) . . ?
C2 C3 H3 121.9 . . ?
C4 C3 H3 121.9 . . ?
N2 C4 C3 122.25(19) . . ?
N2 C4 C5 115.71(18) . . ?
C3 C4 C5 121.98(18) . . ?
O3 C5 O4 125.9(2) . . ?
O3 C5 C4 118.07(19) . . ?
O4 C5 C4 116.01(19) . . ?
O5 C6 N2 119.31(18) . . ?
O5 C6 N1 119.2(2) . . ?
N2 C6 N1 121.38(19) . . ?
Mn1 O1W H1 116.7 . . ?
Mn1 O1W H2 113.0 . . ?
H1 O1W H2 109.4 . . ?
Mn1 O2W H4 114.0 . . ?
Mn1 O2W H5 97.6 . . ?
H4 O2W H5 111.2 . . ?
Mn2 O3W H6 131.0 . . ?
Mn2 O3W H7 115.7 . . ?
H6 O3W H7 112.1 . . ?
H9 O4W H8 117.0 . . ?
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
Mn1 O5 2.1006(19) 2_564 ?
Mn1 O1 2.167(2) . ?
Mn1 O2W 2.182(2) . ?
Mn1 O1W 2.215(2) . ?
Mn1 O4 2.2208(19) 1_556 ?
Mn1 N1 2.294(2) . ?
Mn2 O3W 2.168(2) . ?
Mn2 O3W 2.168(2) 2_563 ?
Mn2 N2 2.1992(19) 2_563 ?
Mn2 N2 2.1992(19) . ?
Mn2 O4 2.2532(19) . ?
Mn2 O4 2.2532(19) 2_563 ?
O1 C1 1.252(3) . ?
O2 C1 1.245(3) . ?
O3 C5 1.233(3) . ?
O4 C5 1.275(3) . ?
O4 Mn1 2.2208(19) 1_554 ?
O5 C6 1.256(3) . ?
O5 Mn1 2.1006(19) 2_564 ?
N1 C2 1.339(3) . ?
N1 C6 1.372(3) . ?
N2 C4 1.338(3) . ?
N2 C6 1.362(3) . ?
C1 C2 1.527(3) . ?
C2 C3 1.379(3) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.518(3) . ?
O1W H1 0.8500 . ?
O1W H2 0.8499 . ?
O2W H4 0.8500 . ?
O2W H5 0.8500 . ?
O3W H6 0.8500 . ?
O3W H7 0.8499 . ?
O4W H9 0.8500 . ?
O4W H8 0.8500 . ?
