Crystal structures and vibrational and solid-state (CPMAS) NMR spectroscopic studies in the tris(triphenylphosphine)-copper(I) and -silver(I) formate systems
Bowmaker, Graham A.; Hanna, John V.; Healy, Peter C.; Reid, Jason C.; Rickard, Clifton E. F.; White, Allan H.; Journal of the Chemical Society, Dalton Transactions  (2000) 753–; doi:10.1039/a908427d

data_7009073
_publ_section_title
;
 Crystal structures and vibrational and solid-state (CPMAS) NMR
 spectroscopic studies in the tris(triphenylphosphine)-copper(I) and
 -silver(I) formate systems
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              753
_journal_paper_doi               10.1039/a908427d
_journal_year                    2000
_chemical_formula_moiety         '[Ag(PPh3)3O2CH].HCO2H'
_chemical_formula_sum            'C56 H48 Ag O4 P3'
_chemical_formula_weight         985.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 94.906(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   15.894(2)
_cell_length_b                   22.028(3)
_cell_length_c                   13.715(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    153
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     4784.2(11)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      153
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .030
_diffrn_reflns_av_sigmaI/netI    .054
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            55747
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .568
_exptl_absorpt_correction_T_max  .911
_exptl_absorpt_correction_T_min  .764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.007
_refine_diff_density_min         -.799
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.5
_refine_ls_goodness_of_fit_ref   1.641
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     666
_refine_ls_number_reflns         9315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .059
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .044
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .051
_refine_ls_wR_factor_ref         .049
_reflns_d_resolution_high        .728
_reflns_d_resolution_low         12.825
_reflns_Friedel_coverage         0
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_gt                9315
_reflns_number_total             12118
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            a908427d.txt
_cod_data_source_block           form
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_original_formula_sum        'C56 H48 Ag1 O4 P3'
_cod_database_code               7009073