A two-step field-induced magnetic transition in spin-canted systems observed only for the Co^II^ coordination polymer
Jia, Hong-Peng; Li, Wei; Ju, Zhan-Feng; Zhang, Jie; Chemical Communications (Cambridge, United Kingdom)  (2008) 371–373; doi:10.1039/b714678g

data_7113124
_publ_section_title
;
 A two-step field-induced magnetic transition in spin-canted systems
 observed only for the Co^II^ 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_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_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/[\s^2^(Fo^2^)+(0.0701P)^2^+0.1051P] where P=(Fo^2^+2Fc^2^)/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_duplicate_entry             7102828
_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
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113124