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_7028026
_publ_contact_author
;
       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            'C80.75 H107.62 B2 Br Co2 N9.38 O0.25'
_chemical_formula_weight         1433.03
_chemical_name_common            'compound 3'
_chemical_name_systematic
;                                                                

                
 ?                                                               

                
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                72.440(10)
_cell_angle_beta                 74.340(10)
_cell_angle_gamma                66.650(10)
_cell_formula_units_Z            2
_cell_length_a                   12.822(2)
_cell_length_b                   15.234(3)
_cell_length_c                   23.070(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3885.8(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_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  0.0845
_diffrn_reflns_av_sigmaI/netI    0.1330
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14385
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.989
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             1517
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.177
_refine_ls_goodness_of_fit_obs   1.367
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         13715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_restrained_S_obs      1.367
_refine_ls_R_factor_all          0.1917
_refine_ls_R_factor_obs          0.0993
_refine_ls_shift/esd_max         -0.470
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1382P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3044
_refine_ls_wR_factor_obs         0.2473
_reflns_number_observed          6933
_reflns_number_total             13716
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            e705545csup1.cif
_cod_data_source_block           fmaf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1382P)^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^)+(0.1382P)^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        3885.8(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028026