Metamagnetism in Cobalt Phosphates with Pillared Layer Structures: [Co3(pyz)(HPO4)2F2] and [Co3(4,4'-bpy)(HPO4)2F2].xH2O
Wei-Kuo Chang; Ray-Kuang Chiang; Yau-Chen Jiang; Sue-Lein Wang; Shang-Fan Lee; Kwang-Hwa Lii; Inorganic Chemistry 43 (2004) 2564–2568; doi:10.1021/ic0353460

data_4310850
_publ_section_title
;
 Metamagnetism in Cobalt Phosphates with Pillared Layer Structures:
 [Co3(pyz)(HPO4)2F2] and [Co3(4,4'-bpy)(HPO4)2F2].xH2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2564
_journal_page_last               2568
_journal_paper_doi               10.1021/ic0353460
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         '[Co3(4,4'-bpy)(HPO4)2F2].xH2O'
_chemical_formula_sum            'C10 H10 Co3 F2 N2 O8 P2'
_chemical_formula_weight         562.93
_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                 93.4440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.940(2)
_cell_length_b                   7.4421(5)
_cell_length_c                   7.4170(5)
_cell_measurement_temperature    297(2)
_cell_volume                     1649.65(19)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXTL programs, version 5.1'
_computing_structure_solution    'SHELXTL programs, version 5.1'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Siemens Smart CCD'
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7797
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    3.24
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   'empirical based on symmetry equivalents'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.310
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.430
_refine_ls_extinction_coef       0.0058(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0383
_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/[\s^2^(Fo^2^)+(0.0753P)^2^+0.4178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                1745
_reflns_number_total             1893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0353460si20031120_081115_2.cif
_cod_data_source_block           cobipym
_cod_original_cell_volume        1649.6(2)
_cod_database_code               4310850