Structure and Magnetic Field-Induced Transition in a One-Dimensional Hybrid Inorganic-Organic Chain System, Co2(4,4'-bpy)(tfhba)2.4,4'-bpy (4,4'-bpy = 4,4'-Bipyridine; tfhba = 2,3,5,6-Tetrafluoro-4-hydroxybenzoate)
Zeric Hulvey; Brent C. Melot; Anthony K. Cheetham; Inorganic Chemistry 49 (2010) 4594–4598; doi:10.1021/ic100164k

data_4315502
_publ_section_title
;
 Structure and Magnetic Field-Induced Transition in a One-Dimensional
 Hybrid Inorganic-Organic Chain System, Co2(4,4'-bpy)(tfhba)2.4,4'-bpy
 (4,4'-bpy = 4,4'-Bipyridine; tfhba =
 2,3,5,6-Tetrafluoro-4-hydroxybenzoate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4594
_journal_page_last               4598
_journal_paper_doi               10.1021/ic100164k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C17 H8 Co F4 N2 O3'
_chemical_formula_weight         423.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           53
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2'
_symmetry_space_group_name_H-M   'P m n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.271(4)
_cell_length_b                   8.9909(12)
_cell_length_c                   6.4018(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1512.1(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.2195
_diffrn_reflns_av_sigmaI/netI    0.1338
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10070
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       purple
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0508P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                699
_reflns_number_total             1318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100164k_si_002_1.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315502