Disorder in the lactato group of (lactato-<i>O</i>,<i>O</i>')bis(triphenylphosphine-<i>P</i>)silver(I) corroborated by ^31^P two-dimensional CPCOSY NMR
Hanna, John V.; Ng, Seik Weng; Acta Crystallographica Section C 56 (2000) 24–25; doi:10.1107/S0108270199012202

data_2010526
_publ_section_title
;
 Disorder in the lactato group of
 (lactato-<i>O</i>,<i>O</i>')bis(triphenylphosphine-<i>P</i>)silver(I)
 corroborated by ^31^P two-dimensional CPCOSY NMR
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              24
_journal_page_last               25
_journal_paper_doi               10.1107/S0108270199012202
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ag (C3 H5 O3) (C18 H15 P)2]'
_chemical_formula_moiety         'C39 H35 Ag O3 P2'
_chemical_formula_sum            'C39 H35 Ag O3 P2'
_chemical_formula_weight         721.48
_chemical_name_systematic
;
 (Lactato-O,O')bis(triphenylphosphine-P)silver(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                73.9670(10)
_cell_angle_beta                 66.2420(10)
_cell_angle_gamma                62.5980(10)
_cell_formula_units_Z            2
_cell_length_a                   12.57450(10)
_cell_length_b                   12.88440(10)
_cell_length_c                   13.04380(10)
_cell_measurement_reflns_used    8418
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      1.79
_cell_volume                     1706.43(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .961
_diffrn_measured_fraction_theta_max .961
_diffrn_measurement_device_type  'Siemens CCD area-detector'
_diffrn_measurement_method       'frames \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_av_sigmaI/netI    .029
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8775
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    .721
_exptl_absorpt_correction_T_max  .875
_exptl_absorpt_correction_T_min  .727
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .15
_refine_diff_density_max         .592
_refine_diff_density_min         -.782
_refine_ls_extinction_coef       .0130(10)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5792
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          .039
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0553P)^2^+1.5612P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .107
_reflns_number_gt                5263
_reflns_number_total             5792
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1054.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1706.43(2)
_cod_database_code               2010526
_cod_database_fobs_code          2010526