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_2015238
_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
'[Ru2 (C2 O4) (C10 H14)2 (C18 H15 P)2 ] (B F4)2'
_chemical_formula_moiety         'C58 H58 O4 P2 Ru2 2+ , 2B F4 -'
_chemical_formula_sum            'C58 H58 B2 F8 O4 P2 Ru2'
_chemical_formula_weight         1256.74
_chemical_name_systematic
;
\m-oxalato-\k^2^O^1^,O^2^:\k^2^O^1'^,O^2'^-bis[(\h^6^-p-
cymene)(triphenylphosphine-\kP)ruthenium(II)] bis(tetrafluoroborate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.815(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4503(6)
_cell_length_b                   16.8493(10)
_cell_length_c                   16.8539(10)
_cell_measurement_reflns_used    6070
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.42
_cell_volume                     2669.9(3)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22839
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6006
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0204P)^2^+4.902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                4296
_reflns_number_total             6006
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1886.cif
_cod_data_source_block           I
_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 (12
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 (12
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015238
_cod_database_fobs_code          2015238