Crystal structure of pentapraseodymium diboropentacarbide, Pr~5~B~2~C~5~
Babizhetskyy, V.; Mattausch, Hj.; Simon, A.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 1–2; doi:10.1524/ncrs.2006.221.14.1

data_8102932
_publ_section_title
;
Crystal structure of pentapraseodymium diboropentacarbide, Pr~5~B~2~C~5~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1
_journal_page_last               2
_journal_paper_doi               10.1524/ncrs.2006.221.14.1
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'C1.25 B0.5 Pr1.25'
_chemical_formula_weight         196.56
_chemical_name_systematic
;
pentapraseodymium diboropentacarbide
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            16
_cell_length_a                   8.448(1)
_cell_length_b                   8.448(1)
_cell_length_c                   10.970(2)
_cell_measurement_reflns_used    6175
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      49.98
_cell_measurement_theta_min      6.83
_cell_volume                     782.91(19)
_computing_cell_refinement       'IPDS package v.1.29 (Stoe, Darmstadt, 2005)'
_computing_data_collection       'IPDS package v.1.29 (Stoe, Darmstadt, 2005)'
_computing_data_reduction        'IPDS package v.1.29 (Stoe, Darmstadt, 2005)'
_computing_molecular_graphics    'DIAMOND 2.1d'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8275
_diffrn_reflns_theta_full        31.87
_diffrn_reflns_theta_max         31.87
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    30.435
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'shiny black'
_exptl_crystal_density_diffrn    6.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.842
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.318
_refine_ls_extinction_coef       0.00235(18)
_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   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0217P)^2^+9.2718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                638
_reflns_number_total             676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409863.cff
_cod_data_source_block           Pr5B2C5
_cod_original_sg_symbol_H-M      P4/ncc
_cod_original_formula_sum        'C1.25 B0.50 Pr1.25'
_cod_database_code               8102932