Tuning the metal‒metal separation in pyrazolate-based dinuclear complexes by the length of chelating side arms ‡
Meyer, Franc; Heinze, Katja; Nuber, Bernhard; Zsolnai, Laszlo; Journal of the Chemical Society, Dalton Transactions  (1998) 207–; doi:10.1039/a705545e

data_7028025
_publ_contact_author
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       Dr. Franc Meyer
       Anorganisch-Chemisches Institut
       Ruprecht-Karls Universitaet Heidelberg
       Im Neuenheimer Feld 270
       69120 Heidelberg
       Bundesrepublik Deutschland
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_publ_section_title
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 Tuning the metal--metal separation in pyrazolate-based dinuclear
 complexes by the length of chelating side arms&#x200A;&#x2021;
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_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              207
_journal_paper_doi               10.1039/a705545e
_journal_year                    1998
_chemical_formula_sum            'C83 H112 B2 Co2 F N11 O'
_chemical_formula_weight         1438.32
_chemical_name_common            'compound 2b'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 96.31(4)
_cell_angle_gamma                91.15(5)
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_cell_length_b                   13.038(8)
_cell_length_c                   24.610(10)
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_cell_measurement_temperature    203(2)
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_cell_measurement_theta_min      4.5
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_computing_cell_refinement       'DIF4  Siemens-Stoe'
_computing_data_collection       'DIF4  Siemens-Stoe'
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_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
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_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Siemens-Stoe AED2'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_min         1.56
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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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^)+(0.0456P)^2^+4.5089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1691
_refine_ls_wR_factor_obs         0.1291
_reflns_number_observed          7787
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            e705545bsup1.cif
_cod_data_source_block           mai4
_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^)+(0.0456P)^2^+4.5089P] 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^)+(0.0456P)^2^+4.5089P] 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        3968.0(35)
_cod_database_code               7028025