Refinement of the crystal structure of monovanadium monocobalt monosilicide, VCoSi
Conrad, M.; Herrmann, B.; Harbrecht, B.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 319–320; doi:

data_8102916
_publ_section_title
;
Refinement of the crystal structure of monovanadium monocobalt monosilicide, 
VCoSi
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              319
_journal_page_last               320
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'Co Si V'
_chemical_formula_weight         137.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9536(14)
_cell_length_b                   3.5964(10)
_cell_length_c                   6.856(2)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      4.5
_cell_volume                     146.80(7)
_computing_cell_refinement       'IPDS CELL (Stoe 1999)'
_computing_data_collection       'IPDS EXPOSE (Stoe 1999)'
_computing_data_reduction
'IPDS INTEGRATE (Stoe 1999),  XRED (Stoe 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'IPDS (Stoe)'
_diffrn_measurement_method
'd = 60 mm,  \f = 0-180\%, \D\f 2.0\%,  t = 8 min'
_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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1132
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         4.53
_exptl_absorpt_coefficient_mu    17.766
_exptl_absorpt_correction_T_max  0.3583
_exptl_absorpt_correction_T_min  0.2315
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'metallic lustre'
_exptl_crystal_density_diffrn    6.242
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.279
_refine_ls_extinction_coef       0.016(4)
_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   1.147
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0517
_reflns_number_gt                166
_reflns_number_total             203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409847.cff
_cod_data_source_block           VCoSi
_cod_database_code               8102916