A new diphosphine-carbonyl complex of ruthenium: an efficient precursor for C-C and C-N bond coupling catalysis.
Mukherjee, Aparajita; Hrovat, David A.; Richmond, Michael G.; Bhattacharya, Samaresh; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10264–10272; doi:10.1039/c8dt01085d

data_7046995
_publ_section_title
;
 A new diphosphine-carbonyl complex of ruthenium: an efficient precursor
 for C-C and C-N bond coupling catalysis.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10264
_journal_page_last               10272
_journal_paper_doi               10.1039/c8dt01085d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C32 H24 Cl2 O2 P2 Ru, 1[CH2Cl2]'
_chemical_formula_sum            'C33 H26 Cl4 O2 P2 Ru'
_chemical_formula_weight         759.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-06-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-07-09 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                75.6680(10)
_cell_angle_beta                 76.9770(10)
_cell_angle_gamma                68.3980(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0132(2)
_cell_length_b                   11.0476(3)
_cell_length_c                   18.2117(5)
_cell_measurement_reflns_used    231
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      4.280
_cell_volume                     1615.34(7)
_computing_data_collection       'SMART APEX II (Bruker, 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23672
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         4.280
_exptl_absorpt_coefficient_mu    0.945
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       niddle
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+0.5524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4949
_reflns_number_total             5668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01085d3.cif
_cod_data_source_block           sb_am_2_13sept_0m
_cod_depositor_comments          'Adding full bibliography for 7046995.cif.'
_cod_database_code               7046995
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C5(H5), C4(H4),
 C3(H3), C2(H2), C216(H216), C215(H215), C214(H214), C213(H213), C212(H212),
 C226(H226), C225(H225), C224(H224), C223(H223), C222(H222), C122(H122),
 C123(H123), C124(H124), C125(H125), C126(H126)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 84 electrons were
found in a volume of 247\%A^3 in 1 void.
This is consistent with the presence of
1[CH2Cl2] per formula unit,
which account for 84.0 electrons.
;
_shelx_res_checksum              72091
_shelx_fab_checksum              58902
_olex2_submission_special_instructions 'No special instructions were received'