Bromidotris(triphenylphosphane)silver acetonitrile monosolvate monohydrate
Owczarzak, Anita M.; Kyros, Loukas; Hadjikakou, Sotiris K.; Kubicki, Maciej; Acta Crystallographica Section E 67 (2011) m1507–; doi:10.1107/S1600536811040827

data_2232257
_publ_section_title
;
 Bromidotris(triphenylphosphane)silver acetonitrile monosolvate
 monohydrate
;
_journal_coeditor_code           GO2030
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1507
_journal_paper_doi               10.1107/S1600536811040827
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ag Br (C18 H15 P1)3], C2 H3 N, H2 O'
_chemical_formula_moiety         'C54 H45 Ag Br P3, C2 H3 N, H2 O'
_chemical_formula_sum            'C56 H50 Ag Br N O P3'
_chemical_formula_weight         1033.66
_chemical_name_systematic
;
Bromidotris(triphenylphosphane)silver acetonitrile monosolvate monohydrate
;
_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                84.103(3)
_cell_angle_beta                 87.161(3)
_cell_angle_gamma                77.398(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1894(4)
_cell_length_b                   13.7384(5)
_cell_length_c                   13.8299(5)
_cell_measurement_reflns_used    3472
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     2431.73(15)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 8.1929
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17990
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.914
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         9347
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+3.8816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                7605
_reflns_number_total             9347
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            go2030.cif
_cod_data_source_block           I
_cod_original_cell_volume        2431.73(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2232257
_cod_database_fobs_code          2232257