Pre-organization of clefts for Ag-π interactions in Zn(ii) bisdipyrrin helicates for the construction of heterometallic networks.
Baudron, Stéphane A; Hosseini, Mir Wais; Chemical communications (Cambridge, England) 52 (2016) 13000–13003; doi:10.1039/c6cc07754d

data_7125233
_publ_section_title
;
 Pre-organization of clefts for Ag-\p interactions in Zn(ii) bisdipyrrin
 helicates for the construction of heterometallic networks.
;
_journal_issue                   88
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13000
_journal_page_last               13003
_journal_paper_doi               10.1039/c6cc07754d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C63 H40 Ag3 F9 N8 O9 S3 Zn2'
_chemical_formula_weight         1774.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-23 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.100(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3487(3)
_cell_length_b                   18.6122(5)
_cell_length_c                   33.9443(10)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.51
_cell_volume                     7141.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_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  0.0411
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            242815
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.116
_diffrn_reflns_theta_min         1.848
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       rod
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.534
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         20962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0712P)^2^+9.3759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15732
_reflns_number_total             20962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc07754d2.cif
_cod_data_source_block           compound7
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7125233
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.937
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              55726
_shelx_hkl_checksum              12039
_shelx_fab_checksum              59932