A pyrazine bis-adduct of a binuclear rhodium(II) carboxylate containing 3,4,5-triethoxybenzoate as the equatorial ligand
Castro, Maria Ana; Chaia, Zulema D.; Piro, Oscar E.; Cukiernik, Fabio D.; Castellano, Eduardo E.; Rusjan, Marcia; Acta Crystallographica Section C 58 (2002) m393–m395; doi:10.1107/S0108270102009460

data_2012784
_publ_section_title
;
 A pyrazine bis-adduct of a binuclear rhodium(II) carboxylate
 containing 3,4,5-triethoxybenzoate as the equatorial ligand
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m393
_journal_page_last               m395
_journal_paper_doi               10.1107/S0108270102009460
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Rh2 (C13 H17 O5)4 (C4 H4 N2)2]'
_chemical_formula_moiety         'C60 H76 N4 O20 Rh2'
_chemical_formula_sum            'C60 H76 N4 O20 Rh2'
_chemical_formula_weight         1379.07
_chemical_name_systematic
;
Tetrakis(\m-3,4,5-triethoxybenzoato-\k^2^O:O')bis[(pyrazine-
\kN)rhodium(II)](Rh-Rh)
;
_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           'WinGX-Routine IMPORT-KappaCCD'
_cell_angle_alpha                97.040(10)
_cell_angle_beta                 93.480(10)
_cell_angle_gamma                94.230(10)
_cell_formula_units_Z            1
_cell_length_a                   7.7800(10)
_cell_length_b                   13.0560(10)
_cell_length_c                   15.2450(10)
_cell_measurement_reflns_used    21034
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.00
_cell_volume                     1528.9(3)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor 1997) and SCALEPACK'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19184
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        <2%
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.73
_refine_diff_density_min         -1.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0312P)^2^+1.2037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.083
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                4778
_reflns_number_total             5375
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1651.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2012784
_cod_database_fobs_code          2012784