Two precatalysts for application in propargylic CH activation
Möller, Saskia; Drexler, Hans-Joachim; Heller, Detlef; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S205322961901163X

data_2021782
_publ_section_title
;
 Two precatalysts for application in propargylic CH activation
;
_journal_coeditor_code           OV3130
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961901163X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Rh Cl (C7 H8) (C36 H28 O P2)]'
_chemical_formula_moiety         'C43 H36 Cl O P2 Rh'
_chemical_formula_sum            'C43 H36 Cl O P2 Rh'
_chemical_formula_weight         769.02
_chemical_name_systematic
;
{Bis[(2-diphenylphosphanyl)phenyl]
ether-\k^2^<i>P</i>,<i>P</i>'}chlorido(\h^4^-norbornadiene)rhodium(I)
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 89.7630(10)
_cell_angle_gamma                64.9530(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3662(5)
_cell_length_b                   12.0008(5)
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.62
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_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
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APEX2 (Bruker, 2014)
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_computing_data_reduction
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SAINT (Bruker, 2013)
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_computing_molecular_graphics
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SHELXTL (Bruker, 2014)
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_computing_publication_material
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SHELXTL (Bruker, 2014) and publCIF (Westrip, 2010)
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SHELXL2014 (Sheldrick, 2015)
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_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.887
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_exptl_absorpt_correction_T_max  0.746
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       'part of prism'
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_exptl_crystal_size_mid          0.476
_exptl_crystal_size_min          0.254
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_refine_ls_number_reflns         7974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+1.5540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0721
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.723
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