Synthesis, Crystal Structure, Atomic Hirshfeld Surfaces, and Physical Properties of Hexagonal CeMnNi4
Iben Skovsen; Mogens Christensen; Henrik Fanø Clausen; Jacob Overgaard; Christian Stiewe; Titas Desgupta; Eckhard Mueller; Mark A. Spackman; Bo B. Iversen; Inorganic Chemistry 49 (2010) 9343–9349; doi:10.1021/ic100990a

data_4316756
_publ_contact_author_address
;Department of Chemistry
Aarhus University
Langelandsgade 140
DK-8000 Aarhus C
Denmark
;
_publ_contact_author_email       bo@chem.au.dk
_publ_contact_author_fax         '+45 8619 6199'
_publ_contact_author_name        'Bo. B. Iversen'
_publ_contact_author_phone       '+45 8942 3969'
_publ_section_title
;
 Synthesis, Crystal Structure, Atomic Hirshfeld Surfaces, and Physical
 Properties of Hexagonal CeMnNi4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9343
_journal_page_last               9349
_journal_paper_doi               10.1021/ic100990a
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         CeMnNi4
_chemical_formula_sum            'Ce Mn Ni4'
_chemical_formula_weight         429.83
_chemical_name_common            CeMnNi4
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_atom_sites_solution_hydrogens   none
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.9178(2)
_cell_length_b                   4.9178
_cell_length_c                   4.0394(2)
_cell_measurement_reflns_used    2864
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.715
_cell_measurement_theta_min      4.784
_cell_volume                     84.604(5)
_computing_cell_refinement       'SAINT+ V7.53A (Bruker-Nonius, 2004)'
_computing_data_reduction        'SAINT+ V7.53A (Bruker-Nonius, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material
;
enCIFer v1.1 (Allen, F. H. et al., 2004), WinGX (Farrugia, 1999)'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker X8 APEX-II diffractometer'
_diffrn_measurement_method       '\f-scans and \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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0096
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4040
_diffrn_reflns_theta_full        51.93
_diffrn_reflns_theta_max         51.93
_diffrn_reflns_theta_min         5.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    38.296
_exptl_absorpt_correction_T_max  0.1865
_exptl_absorpt_correction_T_min  0.0859
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
SADABS 2008
;
_exptl_crystal_colour            'metallic blank silver'
_exptl_crystal_density_diffrn    8.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             195
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.240
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       0.029(3)
_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   1.213
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         223
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0136
_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^)+(0.0127P)^2^+0.1720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0333
_refine_ls_wR_factor_ref         0.0336
_reflns_number_gt                211
_reflns_number_total             223
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic100990a_si_002.cif
_cod_data_source_block           CeMnNi4
_cod_database_code               4316756