Water-soluble superbulky (η6-p-cymene) ruthenium(ii) amine: an active catalyst in the oxidative homocoupling of arylboronic acids and the hydration of organonitriles
Nirmala, Muthukumaran; Adinarayana, Mannem; Ramesh, Karupnaswamy; Maruthupandi, Mannarsamy; Vaddamanu, Moulali; Raju, Gembali; Prabusankar, Ganesan; New Journal of Chemistry 42 (2018) 15221–; doi:10.1039/C8NJ03715A

data_7057607
_publ_section_title
;
 Water-soluble superbulky (\h6-p-cymene) ruthenium(ii) amine: an active
 catalyst in the oxidative homocoupling of arylboronic acids and the
 hydration of organonitriles
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15221
_journal_paper_doi               10.1039/C8NJ03715A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C43 H43 Cl2 N Ru'
_chemical_formula_sum            'C43 H43 Cl2 N Ru'
_chemical_formula_weight         745.80
_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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-07-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2018-07-11 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                104.199(4)
_cell_angle_beta                 93.373(4)
_cell_angle_gamma                105.059(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8768(12)
_cell_length_b                   13.917(2)
_cell_length_c                   17.713(3)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.48
_cell_volume                     1802.1(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9936
_diffrn_measured_fraction_theta_max 0.9904
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46323
_diffrn_reflns_theta_full        27.2221
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171                              .NET)                                                                    (compiled Oct 27 2011, 15:02:11)                                     Empirical absorption correction using spherical harmonics,                                                                        implemented in SCALE3ABSPACK scaling algorithm.'
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.3743
_exptl_crystal_description       plate
_exptl_crystal_F_000             770.3401
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.364
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.5991
_refine_diff_density_min         -0.5726
_refine_diff_density_rms         0.0709
_refine_ls_d_res_high            0.7769
_refine_ls_d_res_low             8.5121
_refine_ls_goodness_of_fit_ref   1.0488
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    77
_refine_ls_number_parameters     428
_refine_ls_number_reflns         7965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0488
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.9679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0871
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                7218
_reflns_number_total             7965
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8nj03715a2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7057607.cif.'
_cod_database_code               7057607
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C7(H7), C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C32(H32), C38(H38), C28(H28), C5(H5), C29(H29), C30(H30), C31(H31),
 C34(H34), C35(H35), C37(H37), C19(H19), C26(H26), C22(H22), C15(H15), C24(H24),
  C23(H23), C25(H25), C9(H9), C18(H18), C17(H17), C16(H16), C13(H13), C10(H10),
 C12(H12), C11(H11)
2.d Idealised Me refined as rotating group:
 C43(H43a,H43b,H43c), C39(H39a,H39b,H39c), C42(H42a,H42b,H42c), C41(H41a,H41b,
 H41c)
;
_olex2_submission_special_instructions 'No special instructions were received'