Synthesis and stability of Li/Cl carbenoids based on bis(iminophosphoryl)methanes.
Feichtner, Kai-Stephan; Gessner, Viktoria H.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14399–14408; doi:10.1039/c4dt01466a

data_7031342
_publ_section_title
;
 Synthesis and stability of Li/Cl carbenoids based on
 bis(iminophosphoryl)methanes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14399
_journal_page_last               14408
_journal_paper_doi               10.1039/c4dt01466a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C46 H54 Cl2 N2 P2'
_chemical_formula_weight         767.75
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-11-28T08:47:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.3220(10)
_cell_angle_beta                 106.2020(10)
_cell_angle_gamma                91.2680(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1916(4)
_cell_length_b                   11.1132(5)
_cell_length_c                   18.1884(7)
_cell_measurement_temperature    100(2)
_cell_volume                     1977.59(14)
_computing_cell_refinement       'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_data_collection       'SMART 5.622 (Bruker AXS, 2001)'
_computing_data_reduction        'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_molecular_graphics    'Ortep-3 V1.08 (Farrugia, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-CCD'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17442
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs 2008 (Bruker AXS, 2008)'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+1.2751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                5877
_reflns_number_total             6927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01466a2.cif
_cod_data_source_block           sad
_cod_depositor_comments
'Adding full bibliography for 7031342--7031347.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031342