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_7037214
_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         'C40.58 H68 Ag Cl5 Cu6 N8 O37.42'
_chemical_formula_sum            'C40.58 H68 Ag Cl5 Cu6 N8 O37.42'
_chemical_formula_weight         1933.07
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_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
_audit_update_record
;
2015-09-24 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.512(3)
_cell_length_b                   13.512(3)
_cell_length_c                   18.097(6)
_cell_measurement_reflns_used    4112
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.25
_cell_volume                     3304.0(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 goniometer with APEX CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18924
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.782
_diffrn_reflns_theta_min         2.251
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    2.488
_exptl_absorpt_correction_T_max  .7454
_exptl_absorpt_correction_T_min  .5330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_description       block
_exptl_crystal_F_000             1946
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Flack x determined using 1224 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3532
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+10.0000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.931
_reflns_friedel_fraction_full    0.999
_reflns_friedel_fraction_max     0.993
_reflns_number_gt                2912
_reflns_number_total             3532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03749b2.cif
_cod_data_source_block           H-1a
_cod_depositor_comments
'Adding full bibliography for 7037214--7037217.cif.'
_cod_original_cell_volume        3304.2(18)
_cod_database_code               7037214
_shelx_estimated_absorpt_t_min   0.587
_shelx_estimated_absorpt_t_max   0.807
_shelxl_version_number           2013-2
_shelx_res_checksum              4447