Silver coordination polymers with tri- and hexacyanoethyl-functionalized macrocyclic ligands.
Ma, Zhen; Shi, Huaduan; Deng, Xiuqiang; Guedes da Silva, M Fátima C; Martins, Luísa M D R S; Pombeiro, Armando J. L.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1388–1396; doi:10.1039/c4dt02604g

data_7033059
_publ_section_title
;
 Silver coordination polymers with tri- and hexacyanoethyl-functionalized
 macrocyclic ligands.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1388
_journal_page_last               1396
_journal_paper_doi               10.1039/c4dt02604g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C29 H36 Ag2 N8 O8'
_chemical_formula_sum            'C29 H36 Ag2 N8 O8'
_chemical_formula_weight         840.11
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.614(3)
_cell_length_b                   11.581(2)
_cell_length_c                   31.048(6)
_cell_measurement_temperature    150(2)
_cell_volume                     6333(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            46569
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         2.204
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       block
_exptl_crystal_F_000             3391
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.23(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         15211
_refine_ls_number_restraints     906
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0647P)^2^+11.1356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                11699
_reflns_number_total             15211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02604g1.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
'Adding full bibliography for 7033057--7033060.cif.'
_cod_database_code               7033059
_shelx_estimated_absorpt_t_min   0.689
_shelx_estimated_absorpt_t_max   0.839
_shelxl_version_number           2013-4
_shelx_res_checksum              15937
_shelx_hkl_checksum              90599