Oxalate complexes of the (η^6^-<i>p</i>-cymene)ruthenium(II) fragment: μ-oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^:κ^2^<i>O</i>^1'^,<i>O</i>^2'^-bis[(η^6^-<i>p</i>-cymene)(triphenylphosphine-κ<i>P</i>)ruthenium(II)] bis(tetrafluoroborate) and (η^6^-<i>p</i>-cymene)(oxalato-κ^2^<i>O</i>,<i>O</i>')(pyridine-3,5-dicarboxylic acid-κ<i>N</i>)ruthenium(II)
Dale, Sophie H.; Elsegood, Mark R. J.; Acta Crystallographica Section C 62 (2006) m166–m170; doi:10.1107/S0108270106007487

data_2015239
_publ_section_title
;Oxalate complexes of the (\h^6^-<i>p</i>-cymene)ruthenium(II) fragment:
 \m-oxalato-\k^2^<i>O</i>^1^,<i>O</i>^2^:\k^2^<i>O</i>^1'^,<i>O</i>^2'^-bis[(\h^6^-<i>p</i>-cymene)(triphenylphosphine-\k<i>P</i>)ruthenium(II)]
 bis(tetrafluoroborate) and
 (\h^6^-<i>p</i>-cymene)(oxalato-\k^2^<i>O</i>,<i>O</i>')(pyridine-3,5-dicarboxylic
 acid-\k<i>N</i>)ruthenium(II)
;
_journal_coeditor_code           FG1886
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m166
_journal_page_last               m170
_journal_paper_doi               10.1107/S0108270106007487
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ru (C2 O4) (C10 H14) (C7 H5 N O4)]'
_chemical_formula_moiety         'C19 H19 N O8 Ru'
_chemical_formula_sum            'C19 H19 N O8 Ru'
_chemical_formula_weight         490.42
_chemical_name_systematic
;
(\h^6^-p-cymene)(oxalato-\k^2^O,O')(pyridine-3,5-dicarboxylic
acid-\kN)ruthenium(II)
;
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                98.647(2)
_cell_angle_beta                 106.062(2)
_cell_angle_gamma                90.165(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8754(5)
_cell_length_b                   9.0005(6)
_cell_length_c                   13.6905(9)
_cell_measurement_reflns_used    4500
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.29
_cell_volume                     920.92(10)
_computing_cell_refinement       'SAINT (Bruker, 2001'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\w rotation scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7288
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0239P)^2^+0.8593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                3166
_reflns_number_total             3583
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1886.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2015239
_cod_database_fobs_code          2015239