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_7228186
_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         'C40.50 H30 Ag1.50 N2.50 O2 P2 Re'
_chemical_formula_sum            'C40.5 H30 Ag1.5 N2.5 O2 P2 Re'
_chemical_formula_weight         993.61
_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                77.39(5)
_cell_angle_beta                 75.51(4)
_cell_angle_gamma                65.29(5)
_cell_formula_units_Z            2
_cell_length_a                   10.252(3)
_cell_length_b                   10.457(3)
_cell_length_c                   19.169(5)
_cell_measurement_reflns_used    2356
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.79
_cell_volume                     1792.3(12)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.36.21'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.36.21'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.36.21'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'shelxs-97 (Sheldrick, 2014)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur with CCD Ruby detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.1421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14859
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.499
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.796
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.314
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       plate
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.30
_refine_diff_density_min         -1.19
_refine_diff_density_rms         0.191
_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     445
_refine_ls_number_reflns         6682
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0165P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4460
_reflns_number_total             6682
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00646b2.cif
_cod_data_source_block           monipola
_cod_original_formula_sum        'C40.50 H30 Ag1.50 N2.50 O2 P2 Re'
_cod_database_code               7228186
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.648
_shelx_estimated_absorpt_t_max   0.813
_shelx_res_checksum              21811