Synthesis, Structure, and Reactivity of Potassium Pyrazolato Complexes: The First Structurally Documented η2-Pyrazolato Coordination by a Main Group Metal
Carlos Yélamos; Mary Jane Heeg; Charles H. Winter; Inorganic Chemistry 37 (1998) 3892–3894; doi:10.1021/ic980248d

data_4322915
_publ_section_title
;
 Synthesis, Structure, and Reactivity of Potassium Pyrazolato Complexes:
 The First Structurally Documented \h2-Pyrazolato Coordination by a Main
 Group Metal
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3892
_journal_page_last               3894
_journal_paper_doi               10.1021/ic980248d
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C19 H19 K N2 O'
_chemical_formula_weight         330.46
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
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_cell_length_b                   25.693(2)
_cell_length_c                   14.4195(10)
_cell_measurement_reflns_used    3039
_cell_measurement_temperature    295(2)
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_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens P4/CCD'
_diffrn_measurement_method       'SMART CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_refine_diff_density_max         0.951
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_refine_diff_density_rms         0.046
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_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_R_factor_obs          0.1039
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_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+15.0009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2257
_refine_ls_wR_factor_obs         0.1851
_reflns_number_observed          1931
_reflns_number_total             3922
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980248d.cif
_cod_data_source_block           carl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+15.0009P] 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^)+(0.0726P)^2^+15.0009P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8243.2(9)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4322915