A 3D porous cobalt-organic framework exhibiting spin-canted antiferromagnetism and field-induced spin-flop transition.
Huang, You-Gui; Yuan, Da-Qiang; Pan, Long; Jiang, Fei-Long; Wu, Ming-Yan; Zhang, Xu-Dong; Wei, Wei; Gao, Qiang; Lee, Jeong Yong; Li, Jing; Hong, Mao-Chun; Inorganic chemistry 46 (2007) 9609–9615; doi:10.1021/ic700559z

data_4339631
_publ_section_title
;
 A 3D porous cobalt-organic framework exhibiting spin-canted
 antiferromagnetism and field-induced spin-flop transition.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9609
_journal_page_last               9615
_journal_paper_doi               10.1021/ic700559z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C14 H22 Co3 N2 O17'
_chemical_formula_sum            'C14 H22 Co3 N2 O17'
_chemical_formula_weight         667.13
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.532(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5151(5)
_cell_length_b                   13.7564(2)
_cell_length_c                   10.8123(4)
_cell_measurement_reflns_used    2054
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.91
_cell_volume                     2510.03(13)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3515
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .7652
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .16
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_gt           0.0816
_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^)+(0.0342P)^2^+102.1287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1914
_reflns_number_gt                1927
_reflns_number_total             2195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700559z-file004.cif
_cod_data_source_block           c:\hyg-732\h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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_cell_volume        2510.03(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4339631
_refine_ls_r_factor_ref          0.0962