Crystal structure of <i>cyclo</i>-bis(μ~4~-2,2-diallylmalonato-κ^6^<i>O</i>^1^,<i>O</i>^3^:<i>O</i>^3^:<i>O</i>^1'^,<i>O</i>^3'^:<i>O</i>^1'^)tetrakis(triphenylphosphane-κ<i>P</i>)tetrasilver(I)
Frenzel, Peter; Jakob, Alexander; Schaarschmidt, Dieter; Rüffer, Tobias; Lang, Heinrich; Acta Crystallographica Section E 70 (2014) 174–177; doi:10.1107/S1600536814019394

data_2239973
_publ_section_title
;
 Crystal structure of
 <i>cyclo</i>-bis(\m~4~-2,2-diallylmalonato-\k^6^<i>O</i>^1^,<i>O</i>^3^:<i>O</i>^3^:<i>O</i>^1'^,<i>O</i>^3'^:<i>O</i>^1'^)tetrakis(triphenylphosphane-\k<i>P</i>)tetrasilver(I)
;
_journal_coeditor_code           WM5047
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              174
_journal_page_last               177
_journal_paper_doi               10.1107/S1600536814019394
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ag4 (C9 H10 O4)2 (C18 H15 P)4]'
_chemical_formula_moiety         'C90 H80 Ag4 O8 P4'
_chemical_formula_sum            'C90 H80 Ag4 O8 P4'
_chemical_formula_weight         1844.90
_chemical_name_systematic
;<i>cyclo</i>-Bis(\m~4~-2,2-diallylmalonato-
\k^6^<i>O</i>^1^,<i>O</i>^3^:<i>O</i>^3^:<i>O</i>^1'^,<i>O</i>^3'^:<i>O</i>^1'^)tetrakis(triphenylphosphane-\k<i>P</i>)tetrasilver(I)
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.04620(10)
_cell_length_b                   16.04620(10)
_cell_length_c                   15.3337(2)
_cell_measurement_reflns_used    14970
_cell_measurement_temperature    105
_cell_measurement_theta_max      28.4240
_cell_measurement_theta_min      3.2040
_cell_volume                     3948.13(6)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), SHELXTL (Sheldrick, 2008)
and
DIAMOND (Brandenburg, 1996)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and
<i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Oxford Gemini S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21141
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.494
_diffrn_reflns_theta_min         3.134
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  5
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.515
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1620 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   -0.051(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+1.5165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                4425
_reflns_number_total             4571
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5047sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        3948.13(7)
_cod_database_code               2239973
_cod_database_fobs_code          2239973
_shelx_hkl_checksum              41790
_shelx_res_checksum              43865
_shelxl_version_number           .2013