Ba2NiSi3: A One-Dimensional Solid-State Metallocene Analog
Joanna Goodey; Jianggao Mao; Arnold M. Guloy; Journal of the American Chemical Society 122 (2000) 10478–10479; doi:10.1021/ja0016102

data_4116209
_publ_section_title
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 Ba2NiSi3: A One-Dimensional Solid-State Metallocene Analog
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10478
_journal_page_last               10479
_journal_paper_doi               10.1021/ja0016102
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'Ba2 Ni Si3'
_chemical_formula_weight         417.66
_chemical_name_systematic        Ba2NiSi3
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.392(5)
_cell_length_b                   11.392(5)
_cell_length_c                   3.938(3)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.06
_cell_volume                     442.6(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens Smart 1K CCD'
_diffrn_measurement_method       hemisphere
_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  0.1236
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1261
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    16.810
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_type   psi
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    4.701
_exptl_crystal_description       needle
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.736
_refine_diff_density_min         -2.070
_refine_diff_density_rms         0.422
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.126
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_obs          0.0502
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+2.0724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1217
_refine_ls_wR_factor_obs         0.1201
_reflns_number_observed          396
_reflns_number_total             411
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0016102.cif
_cod_data_source_block           Ba2NiSi3_Manuscript_JA0016102-24-131
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+2.0724P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+2.0724P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4116209