Synthesis and Characterization of Calcium Complexes Containing η2-Pyrazolato Ligands
Dirk Pfeiffer; Mary Jane Heeg; Charles H. Winter; Inorganic Chemistry 39 (2000) 2377–2384; doi:10.1021/ic991049c

data_4320975
_publ_section_title
;
 Synthesis and Characterization of Calcium Complexes Containing
 \h2-Pyrazolato Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2377
_journal_page_last               2384
_journal_paper_doi               10.1021/ic991049c
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C19 H37 Ca N7'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 105.3240(10)
_cell_angle_gamma                90.00
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_cell_measurement_temperature    295(2)
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker 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       'Bruker P4/CCD'
_diffrn_measurement_method       'SMART CCD'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_exptl_crystal_colour            colorless
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_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
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_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0017(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_goodness_of_fit_obs   1.202
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_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.1329
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_reflns_number_total             4978
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991049c_5.cif
_cod_data_source_block           mayt(7)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+0.0000P] 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^)+(0.0720P)^2^+0.0000P] 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        2394.8(2)
_cod_database_code               4320975