Silver complexation by metallacryptates.
Lamberts, Kevin; Tegoni, Matteo; Jiang, Xiang; Kou, Hui-Zhong; Englert, Ulli; Dalton transactions (Cambridge, England : 2003) 45 (2015) 284–295; doi:10.1039/c5dt03749b

data_7037216
_publ_section_title
;
 Silver complexation by metallacryptates.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              284
_journal_page_last               295
_journal_paper_doi               10.1039/c5dt03749b
_journal_volume                  45
_journal_year                    2015
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'C50 H104 Ag2 Cl8 Cu12 N16 O66, 2(Cl O4), 7(C H4 O)'
_chemical_formula_sum            'C57 H132 Ag2 Cl10 Cu12 N16 O81'
_chemical_formula_weight         3670.50
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-09-24 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                104.7400(10)
_cell_angle_beta                 97.6700(10)
_cell_angle_gamma                95.1970(10)
_cell_formula_units_Z            1
_cell_length_a                   12.7360(7)
_cell_length_b                   12.8490(8)
_cell_length_c                   19.6150(12)
_cell_measurement_reflns_used    6943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.18
_cell_volume                     3050.4(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker Apex CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47383
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.502
_diffrn_reflns_theta_min         1.088
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_description       block
_exptl_crystal_F_000             1846
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.024
_refine_diff_density_min         -3.122
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details
;
 Flack x determined using 10742 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.017(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1516
_refine_ls_number_reflns         34212
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0600P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1352
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.884
_reflns_number_gt                27196
_reflns_number_total             34212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03749b2.cif
_cod_data_source_block           H-2a
_cod_depositor_comments
'Adding full bibliography for 7037214--7037217.cif.'
_cod_database_code               7037216
_shelx_estimated_absorpt_t_min   0.673
_shelx_estimated_absorpt_t_max   0.813
_shelxl_version_number           2013-2
_shelx_res_checksum              9324