The Crystal Structure and Magnetic Properties of a New Ferrimagnetic Semiconductor: Ca21Mn4Sb18
Aaron P. Holm; Marilyn M. Olmstead; Susan M. Kauzlarich; Inorganic Chemistry 42 (2003) 1973–1981; doi:10.1021/ic020530r

data_4313350
_publ_section_title
;
 The Crystal Structure and Magnetic Properties of a New Ferrimagnetic
 Semiconductor: Ca21Mn4Sb18
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1973
_journal_page_last               1981
_journal_paper_doi               10.1021/ic020530r
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Ca21 Mn4 Sb18'
_chemical_formula_weight         3252.94
_chemical_name_common            Ca21Mn4Sb18
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.999(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1001(15)
_cell_length_b                   17.0734(15)
_cell_length_c                   16.8574(15)
_cell_measurement_reflns_used    7846
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.50
_cell_measurement_theta_min      1.69
_cell_volume                     4914.9(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Balls & Sticks ver. 1.35'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            47825
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        <0.1
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    12.886
_exptl_absorpt_correction_T_max  0.4657
_exptl_absorpt_correction_T_min  0.3590
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.01, (Sheldrick, 2000)'
_exptl_crystal_colour            'dark silver'
_exptl_crystal_density_diffrn    4.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5752
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         10.200
_refine_diff_density_min         -2.789
_refine_diff_density_rms         0.529
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         7846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+643.2805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                7064
_reflns_number_total             7846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020530r.cif
_cod_data_source_block           ah11a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4313350