Synthesis, structures, and reactivity of isomers of [RuCp*(1,4-(Me<sub>2</sub>N)<sub>2</sub>C<sub>6</sub>H<sub>4</sub>)]<sub>2</sub>.
Longhi, Elena; Risko, Chad; Bacsa, John; Khrustalev, Victor; Rigin, Sergei; Moudgil, Karttikay; Timofeeva, Tatiana V.; Marder, Seth R.; Barlow, Stephen; Dalton transactions (Cambridge, England : 2003) 50 (2021) 13020–13030; doi:10.1039/d1dt02155a

data_7708131
_publ_section_title
;
 Synthesis, structures, and reactivity of isomers of
 [RuCp*(1,4-(Me<sub>2</sub>N)<sub>2</sub>C<sub>6</sub>H<sub>4</sub>)]<sub>2</sub>.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13020
_journal_page_last               13030
_journal_paper_doi               10.1039/d1dt02155a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C20 H31 N2 Ru, F6 P'
_chemical_formula_sum            'C20 H31 F6 N2 P Ru'
_chemical_formula_weight         545.51
_chemical_name_systematic
'(n6-p-tetramethylphenilendiamine)(n5-pentamethylcyclopentadienyl)ruthenium Hexafluorophosphate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc27v64g
_audit_creation_date             2018-06-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-28 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.443(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3432(17)
_cell_length_b                   17.294(4)
_cell_length_c                   17.914(4)
_cell_measurement_reflns_used    4855
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.59
_cell_volume                     2237.3(9)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23254
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.115
_diffrn_reflns_theta_max         25.115
_diffrn_reflns_theta_min         3.308
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0761 before and 0.0630 after correction. The Ratio of minimum to maximum transmission is 0.8746. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+4.6791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3310
_reflns_number_total             3971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02155a2.cif
_cod_data_source_block           (4)PF6
_cod_depositor_comments
'Adding full bibliography for 7708131--7708134.cif.'
_cod_database_code               7708131
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.922
_shelx_estimated_absorpt_t_min   0.732
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C10(H10), C8(H8)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C15(H15A,H15B,
 H15C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C17(H17A,H17B,H17C), C16(H16A,
 H16B,H16C), C19(H19A,H19B,H19C)
;
_shelx_res_checksum              10082
_shelx_hkl_checksum              49679
_olex2_submission_special_instructions 'No special instructions were received'