Control of metallo-supramolecular assemblies via steric, hydrogen bonding and argentophilic interactions; formation of a 3-dimensional polymer of circular helicates
Bullock, Samantha J.; Davidson, Francesca S.; Faulkner, Robert A.; Parkes, Gareth M. B.; Rice, Craig R.; Towns-Andrews, Liz; CrystEngComm 19 (2017) 1273–; doi:10.1039/C6CE02589G

data_7227413
_publ_section_title
;
 Control of metallo-supramolecular assemblies via steric, hydrogen bonding
 and argentophilic interactions; formation of a 3-dimensional polymer of
 circular helicates
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1273
_journal_paper_doi               10.1039/C6CE02589G
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C48 H34 Ag2 Cl8 N8 O10 S4'
_chemical_formula_weight         1510.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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-2014/7
_audit_update_record
;
2016-09-27 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                103.5510(10)
_cell_angle_beta                 101.6760(10)
_cell_angle_gamma                90.4820(10)
_cell_formula_units_Z            1
_cell_length_a                   7.5797(2)
_cell_length_b                   10.6965(3)
_cell_length_c                   17.3538(5)
_cell_measurement_reflns_used    6909
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.63
_cell_measurement_theta_min      2.56
_cell_volume                     1337.20(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31032
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         1.962
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.735
_refine_diff_density_min         -2.228
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         8125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+2.4383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6239
_reflns_number_total             8125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02589g2.cif
_cod_data_source_block           mo_Sam_OHBi_ZnAg_0m_a
_cod_depositor_comments
'Adding full bibliography for 7227411--7227413.cif.'
_cod_database_code               7227413
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              58919