Zr7Sb4: A New Binary Zirconium-Rich Antimonide
Andriy V. Tkachuk; Arthur Mar; Inorganic Chemistry 43 (2004) 4400–4405; doi:10.1021/ic040034y

data_4311234
_publ_contact_author_address
; Department of Chemistry
    University of Alberta
    Edmonton, AB
    Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Dr. Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
 Zr7Sb4: A New Binary Zirconium-Rich Antimonide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4400
_journal_page_last               4405
_journal_paper_doi               10.1021/ic040034y
_journal_volume                  43
_journal_year                    2004
_chemical_formula_structural     'Zr7 Sb3.93'
_chemical_formula_sum            'Sb3.93 Zr7'
_chemical_formula_weight         1116.41
_chemical_name_common            'heptazirconium tetraantimonide'
_chemical_name_systematic        'heptazirconium tetraantimonide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'December 18, 2003'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.443(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4905(6)
_cell_length_b                   11.1557(8)
_cell_length_c                   11.1217(8)
_cell_measurement_reflns_used    4195
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.09
_cell_measurement_theta_min      3.65
_cell_volume                     980.50(12)
_computing_cell_refinement       'Bruker SAINT 6.45 (Bruker, 2003)'
_computing_data_collection       'Bruker SMART 5.051 (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT 6.45 (Bruker, 2003)'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 5.1 (Sheldrick, 1997)'
_computing_structure_refinement  'Bruker SHELXTL 5.1 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL 5.1 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method       '\w scans (0.2\%)'
_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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15997
_diffrn_reflns_theta_full        33.13
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    17.654
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 5.1 (Sheldrick, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1921
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.594
_refine_diff_density_min         -2.125
_refine_diff_density_rms         0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0320P)^2^+8.5859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                2957
_reflns_number_total             3650
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic040034y.cif
_cod_data_source_block           p21c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4311234