Solvent diffusion through a non-porous crystal ‘caught in the act’ and related single-crystal-to-single-crystal transformations in a cationic dinuclear Ag(i) complex
Alen, Jo; Van Meervelt, Luc; Dehaen, Wim; Dobrzańska, Liliana; CrystEngComm 17 (2015) 8957–; doi:10.1039/C5CE01348H

data_7222349
_publ_section_title
;
 Solvent diffusion through a non-porous crystal &#x2018;caught in the
 act&#x2019; and related single-crystal-to-single-crystal transformations
 in a cationic dinuclear Ag(i) complex
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8957
_journal_paper_doi               10.1039/C5CE01348H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C34 H40 Ag2 N8, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C36 H43 Ag2 B2 F8 N9'
_chemical_formula_weight         991.15
_chemical_name_common            work
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-08 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                111.046(10)
_cell_angle_beta                 97.101(9)
_cell_angle_gamma                101.812(9)
_cell_formula_units_Z            2
_cell_length_a                   10.1464(11)
_cell_length_b                   14.2825(14)
_cell_length_c                   15.3309(17)
_cell_measurement_temperature    100(2)
_cell_volume                     1981.8(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17972
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         30.20
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.8651
_exptl_absorpt_correction_T_min  0.7916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,Version 1.171.35.21 
(release 20-01-2012 CrysAlis171 .NET)(compiled Jan 23 2012,18:06:46).
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.493
_refine_diff_density_min         -2.096
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         9706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.8761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                6367
_reflns_number_total             9706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01348h2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7222347--7222352.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7222349