Synthetic and Structural Study of the Coordination Chemistry of a peri-Backbone-Supported Phosphino-Phosphonium Salt.
Ray, Matthew J.; Bühl, Michael; Taylor, Laurence J.; Athukorala Arachchige, Kasun S.; Slawin, Alexandra M. Z.; Kilian, Petr; Inorganic chemistry 53 (2014) 8538–8547; doi:10.1021/ic501142v

data_4340542
_publ_section_title
;
 Synthetic and Structural Study of the Coordination Chemistry of a
 peri-Backbone-Supported Phosphino-Phosphonium Salt.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8538
_journal_page_last               8547
_journal_paper_doi               10.1021/ic501142v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C32 H35 Cl Mo O5 P2'
_chemical_formula_sum            'C32 H35 Cl Mo O5 P2'
_chemical_formula_weight         692.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.186(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.366(5)
_cell_length_b                   15.080(4)
_cell_length_c                   15.778(5)
_cell_measurement_reflns_used    8007
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.62
_cell_volume                     3118.1(17)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1210
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19691
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
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_refine_diff_density_min         -0.730
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5677
_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                3624
_reflns_number_total             5677
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic501142v_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4340542--4340546.cif.'
_cod_original_cell_volume        3118.2(16)
_cod_database_code               4340542