Boron templated catechol phosphines as bidentate ligands in silver complexes.
Chikkali, Samir H.; Gudat, Dietrich; Lissner, Falk; Nieger, Martin; Schleid, Thomas; Dalton transactions (Cambridge, England : 2003)  (2007) 3906–3913; doi:10.1039/b708252e

data_7006012
_publ_section_title
;
 Boron templated catechol phosphines as bidentate ligands in silver
 complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3906
_journal_page_last               3913
_journal_paper_doi               10.1039/b708252e
_journal_year                    2007
_chemical_formula_moiety         'C38 H30 B O4 P2 - Et3NH - dme'
_chemical_formula_sum            'C48 H56 B N O6 P2'
_chemical_formula_weight         815.69
_chemical_name_common
;Triethylammonium Bisd-((diphenylphosphine(benzo-(1,3)-dioxa-4-
methyl))-2-borate
;
_chemical_name_systematic
;
Triethylammonium Bisd-[(diphenylphosphine{benzo-(1,3)-dioxa-4-
methyl}]-2-borate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.929(1)
_cell_angle_beta                 88.028(1)
_cell_angle_gamma                89.833(1)
_cell_formula_units_Z            4
_cell_length_a                   16.3386(2)
_cell_length_b                   16.3500(2)
_cell_length_c                   16.7372(2)
_cell_measurement_reflns_used    13926
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     4450.97(9)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       Collect
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius kappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 1 deg.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46944
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.813
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         19875
_refine_ls_number_restraints     353
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1438P)^2^+0.8736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2187
_refine_ls_wR_factor_ref         0.2398
_reflns_number_gt                13517
_reflns_number_total             19875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708252e.txt
_cod_data_source_block           gudat117_compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006012