A route to small clusters: a twisted half-hexagram-shaped M4(OH)4 cluster and its capacity for hosting closed-shell metals
Ara, I.; García-Monforte, M. A.; González, R.; Falvello, L. R.; Tomás, M.; Chemical Communications  (2017) –; doi:10.1039/C7CC07712B

data_7120880
_publ_section_title
;
 A route to small clusters: a twisted half-hexagram-shaped M4(OH)4 cluster
 and its capacity for hosting closed-shell metals
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C7CC07712B
_journal_year                    2017
_chemical_formula_moiety
;
C48 H4 Ag2 Cl40 O4 Pt4, 2(C6 H6), 4(H2 O)
;
_chemical_formula_sum            'C60 H24 Ag2 Cl40 O8 Pt4'
_chemical_formula_weight         3286.89
_chemical_name_common            'local reference Estr. 1031 "Pt4Ag2"'
_chemical_name_systematic        'Compound 2'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-09 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8782(5)
_cell_length_b                   17.9950(7)
_cell_length_c                   31.0107(8)
_cell_measurement_reflns_used    4390
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26.6660
_cell_measurement_theta_min      2.6420
_cell_volume                     9418.7(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
Diamond v3.2k
Brandenburg, K. (2006). <i>DIAMOND</i>. Crystal Impact GbR, Bonn, Germany. 
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
;
Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.
;
_diffrn_ambient_temperature      150(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1394
_diffrn_reflns_av_unetI/netI     0.2335
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            31555
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         4.169
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.509
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Multi-scan absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_description       lath
_exptl_crystal_F_000             6136
_exptl_crystal_recrystallization_method 'from the reaction mixture'
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9533
_refine_ls_number_restraints     846
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1795
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=exp[3.0000(sin\q/\l)^2^)]/[\s^2^(Fo^2^)+(0.0300P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                3599
_reflns_number_total             9533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc07712b2.cif
_cod_data_source_block           2
_cod_database_code               7120880
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.461
_shelx_estimated_absorpt_t_max   0.817
_exptl_absorpt_special_details
;
Both numerical and multi-scan corrections were applied.
;
_shelx_res_checksum              11102