On the Rhenium(I)‒Silver(I) Cyanide Porous Macrocyclic Clusters
Krawczyk, Monika K.; Bikas, Rahman; Krawczyk, Marta S.; Lis, Tadeusz; CrystEngComm  (2017) –; doi:10.1039/C7CE00646B

data_7228189
_publ_section_title
;
 On the Rhenium(I)--Silver(I) Cyanide Porous Macrocyclic Clusters
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00646B
_journal_year                    2017
_chemical_formula_moiety
'C160 H120 Ag4 N8 O8 P8 Re4, 2(C2 H3 N), (H2 O)'
_chemical_formula_sum            'C164 H128 Ag4 N10 O9 P8 Re4'
_chemical_formula_weight         3806.80
_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
;
2017-02-06 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                83.40(3)
_cell_angle_beta                 89.05(3)
_cell_angle_gamma                71.89(3)
_cell_formula_units_Z            2
_cell_length_a                   12.224(2)
_cell_length_b                   18.438(5)
_cell_length_c                   35.881(9)
_cell_measurement_reflns_used    37032
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.81
_cell_volume                     7634(3)
_computing_cell_refinement
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.33.66'
_computing_data_collection
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.33.66'
_computing_data_reduction
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.33.66'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'shelxs-97 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Kuma KM-4-CCD \k-geometry'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            73485
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.818
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.803
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       block
_exptl_crystal_F_000             3724
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.12
_refine_diff_density_min         -1.81
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1778
_refine_ls_number_reflns         31443
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0710P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23503
_reflns_number_total             31443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00646b2.cif
_cod_data_source_block           a
_cod_database_code               7228189
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.416
_shelx_estimated_absorpt_t_max   0.702
_shelx_res_checksum              19909