Tris(ethylmaltolato)bismuth(III)
Burgess, J.; Fawcett, J.; Parsons, S.A.; Russell, D.R.; Acta Crystallographica Section C 50 (1994) 1911–1913; doi:10.1107/S0108270194006463

data_2010297
_publ_section_title
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 Tris(ethylmaltolato)bismuth(III)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1911
_journal_page_last               1913
_journal_paper_doi               10.1107/S0108270194006463
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C21 H21 Bi1 O9'
_chemical_formula_sum            'C21 H21 Bi O9'
_chemical_formula_weight         626.4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'SHELXTL/PC (Sheldrick, 1991)'
_cell_angle_alpha                90.
_cell_angle_beta                 92.61(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.647(2)
_cell_length_b                   17.004(3)
_cell_length_c                   11.623(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293
_cell_measurement_theta_max      10.9
_cell_measurement_theta_min      5.2
_cell_volume                     2102.1(7)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5796
_diffrn_reflns_theta_max         28.1
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.56
_exptl_absorpt_correction_T_max  0.23
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.98
_exptl_crystal_description       block
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.19
_refine_diff_density_min         -0.78
_refine_ls_goodness_of_fit_obs   'not available on SHELX76'
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2883
_refine_ls_R_factor_obs          0.0466
_refine_ls_shift/esd_max         0.048
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.6622/(\s^2^F + 0.00067F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0469
_reflns_number_observed          2883
_reflns_number_total             4028
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hu1084.cif
_cod_data_source_block           hu1084a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1.6622/(\s^2^F +
0.00067F^2^)' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.6622/(\s^2^F + 0.00067F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C21 H21 Bi1 O9'
_cod_database_code               2010297