Coordinated carbenes from electron-rich olefins on RuHCl(PPr3i)2
Coalter, III, Joseph N.; Bollinger, John C.; Huffman, John C.; Werner‒Zwanziger, Ulrike; Caulton, Kenneth G.; Davidson, Ernest R.; Gérard, Hélène; Clot, Eric; Eisenstein, Odile; New Journal of Chemistry 24 (2000) 9–26; doi:10.1039/a907624g

data_7051242
_publ_section_title
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 Coordinated carbenes from electron-rich olefins on RuHCl(PPr3i)2
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9
_journal_page_last               26
_journal_paper_doi               10.1039/a907624g
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C24 H52 Cl N O P2 Ru'
_chemical_formula_weight         569.153
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 100.297(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.124(6)
_cell_length_b                   11.289(4)
_cell_length_c                   16.313(6)
_cell_measurement_temperature    102.
_cell_volume                     2921.6(18)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_ambient_temperature      102.
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5579
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         24.9871
_diffrn_reflns_theta_min         3.06098
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_count 250
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.7529
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.57
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.00000040(5)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         3917
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.231
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0349
_reflns_number_gt                3588
_reflns_number_total             5136
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_depositor_comments
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 Adding additional data from the original supplementary material.

 Antanas Vaitkus,
 2018-09-14
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_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C24 H52 Cl1 N1 O1 P2 Ru1'
_cod_database_code               7051242