Study of bismuth alkoxides as possible precursors for ALD.
Hatanpää, Timo; Vehkamäki, Marko; Ritala, Mikko; Leskelä, Markku; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3219–3226; doi:10.1039/b918175j

data_7024518
_publ_section_title
;
 Study of bismuth alkoxides as possible precursors for ALD.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3219
_journal_page_last               3226
_journal_paper_doi               10.1039/b918175j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C12 H27 Bi O3'
_chemical_formula_sum            'C12 H27 Bi O3'
_chemical_formula_weight         428.32
_chemical_melting_point          138.9
_chemical_name_common            Tri(2-methyl-2-propoxy)Bismuth(iii)
_chemical_name_systematic
;
Tri(2-methyl-2-propoxy)Bismuth(III)
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.862(2)
_cell_length_b                   16.862(2)
_cell_length_c                   9.4568(19)
_cell_measurement_reflns_used    33713
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      5.03
_cell_volume                     2328.6(6)
_computing_cell_refinement       'COLLECT (Nonius, 2002)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.1298
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_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            33713
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         5.03
_exptl_absorpt_coefficient_mu    11.351
_exptl_absorpt_correction_T_max  .32
_exptl_absorpt_correction_T_min  .21
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_refine_diff_density_max         4.151
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3477
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0118P)^2^+19.6013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                2653
_reflns_number_total             3477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b918175j.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2328.5(6)
_cod_original_sg_symbol_H-M      P63
_cod_database_code               7024518