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_7037217
_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
'2(C24 H48 Ag Cl4 Cu6 N8 O32), 2(Cl O4), 7(C H4 O), 3(H2 O)'
_chemical_formula_sum            'C55 H130 Ag2 Cl10 Cu12 N16 O82'
_chemical_formula_weight         3660.46
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_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                 100.770(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8711(12)
_cell_length_b                   24.766(3)
_cell_length_c                   25.596(3)
_cell_measurement_reflns_used    9565
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      2.26
_cell_volume                     6147.2(13)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_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  0.0803
_diffrn_reflns_av_unetI/netI     0.1494
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            93433
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.664
_diffrn_reflns_theta_min         2.100
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    2.673
_exptl_absorpt_correction_T_max  .7456
_exptl_absorpt_correction_T_min  .5806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       plate
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.919
_refine_diff_density_rms         0.208
_refine_ls_abs_structure_details
;
 Flack x determined using 7827 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.074(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1504
_refine_ls_number_reflns         35809
_refine_ls_number_restraints     320
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+1.0000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2059
_reflns_Friedel_coverage         0.910
_reflns_friedel_fraction_full    0.999
_reflns_friedel_fraction_max     0.916
_reflns_number_gt                22713
_reflns_number_total             35809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03749b2.cif
_cod_data_source_block           H-2b
_cod_depositor_comments
'Adding full bibliography for 7037214--7037217.cif.'
_cod_database_code               7037217
_shelx_estimated_absorpt_t_min   0.591
_shelx_estimated_absorpt_t_max   0.901
_shelxl_version_number           2013-2
_shelx_res_checksum              2038