Selective Pure-Phase Synthesis of the Multiferroic BaMF4 (M = Mg, Mn, Co, Ni, and Zn) Family
Sun Woo Kim; Hong Young Chang; P. Shiv Halasyamani; Journal of the American Chemical Society 132 (2010) 17684–17685; doi:10.1021/ja108965s

data_4103704
_publ_section_title
;
 Selective Pure-Phase Synthesis of the Multiferroic BaMF4 (M = Mg, Mn, Co,
 Ni, and Zn) Family
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17684
_journal_page_last               17685
_journal_paper_doi               10.1021/ja108965s
_journal_volume                  132
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_sum            'Ba Co F4'
_chemical_formula_weight         272.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2010-10-04T12:32:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.2173(4)
_cell_length_b                   14.6573(14)
_cell_length_c                   5.8656(6)
_cell_measurement_temperature    296(2)
_cell_volume                     362.58(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1108
_diffrn_reflns_theta_full        28.83
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    15.297
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    4.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.292
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.65(5)
_refine_ls_extinction_coef       0.0183(9)
_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   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         454
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.016
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+0.0628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                449
_reflns_number_total             454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja108965s_si_003_2.cif
_cod_data_source_block           bacof4
_cod_database_code               4103704