A two-step field-induced magnetic transition in a novel layered cobalt diphosphonate
Yin, Ping; Gao, Song; Zheng, Li-Min; Wang, Zheming; Xin, Xin-Quan; Chemical Communications (Cambridge, United Kingdom)  (2003) 1076–1077; doi:10.1039/b212674e

data_7104083
_publ_section_title
;
 A two-step field-induced magnetic transition in a novel layered cobalt
 diphosphonate
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   9
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1076
_journal_page_last               1077
_journal_paper_doi               10.1039/b212674e
_journal_year                    2003
_chemical_formula_sum            'C12 H52 Co7 Na6 O54 P12'
_chemical_formula_weight         1982.63
_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                73.62(3)
_cell_angle_beta                 86.29(3)
_cell_angle_gamma                86.74(3)
_cell_formula_units_Z            1
_cell_length_a                   10.712(2)
_cell_length_b                   11.203(2)
_cell_length_c                   12.311(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1413.4(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       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  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28161
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.45
_diffrn_source_type              'Nonius FR590 Sealed Tube Generator'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    2.520
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            'purple red'
_exptl_crystal_density_diffrn    2.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             991
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.996
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0027(7)
_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   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+1.9143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                4530
_reflns_number_total             6346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212674e.txt
_cod_data_source_block           Na6Co7(hedp)2(hedpH)4(H2O)4.8H2O
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104083