Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers
Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee; IUCrJ 2 (2015) 188–197; doi:10.1107/S2052252515000147

data_1542776
_publ_section_title
;
 Solvent-vapour-assisted pathways and the role of pre-organization in
 solid-state transformations of coordination polymers
;
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_page_first              188
_journal_page_last               197
_journal_paper_doi               10.1107/S2052252515000147
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C20 H8 Ag2 F14 N2 O4'
_chemical_formula_sum            'C20 H8 Ag2 F14 N2 O4'
_chemical_formula_weight         822.02
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-07-28
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_cell_angle_alpha                90
_cell_angle_beta                 118.142(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.578(3)
_cell_length_b                   9.2670(10)
_cell_length_c                   21.211(2)
_cell_measurement_reflns_used    3379
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.224
_cell_measurement_theta_min      2.420
_cell_volume                     4780.0(9)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20167
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_min         1.675
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1234 before and 0.0609 after correction.
The Ratio of minimum to maximum transmission is 0.8098.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_description       plate
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.988
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5445
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1406P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3234
_reflns_number_total             5445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bi5040.cif
_cod_data_source_block           2a
_cod_original_cell_volume        4779.9(9)
_cod_database_code               1542776
_publcif_datablock.id            {6b280de4-1b2d-4482-a45b-0ca7192d8a70}
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.948
_shelx_estimated_absorpt_t_min   0.536
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1-C2
 1.54 with sigma of 0.001
 C2-C3
 1.54 with sigma of 0.001
 C3-C4
 1.54 with sigma of 0.001
 C1-C2'
 1.54 with sigma of 0.001
 C2'-C3'
 1.54 with sigma of 0.001
 C3'-C4'
 1.54 with sigma of 0.001
 C2-F2A
 1.35 with sigma of 0.001
 C2-F2B
 1.35 with sigma of 0.001
 C3-F3A
 1.35 with sigma of 0.001
 C3-F3B
 1.35 with sigma of 0.001
 C4-F4A
 1.35 with sigma of 0.001
 C4-F4B
 1.35 with sigma of 0.001
 C4-F4C
 1.35 with sigma of 0.001
 C2'-F2Z
 1.35 with sigma of 0.001
 C2'-F2Y
 1.35 with sigma of 0.001
 C3'-F3Y
 1.35 with sigma of 0.001
 C4'-F4X
 1.35 with sigma of 0.001
 C4'-F4Y
 1.35 with sigma of 0.001
 C4'-F4Z
 1.35 with sigma of 0.001
 F2A-F2B
 2.16 with sigma of 0.001
 F3A-F3B
 2.16 with sigma of 0.001
 F4A-F4B
 2.16 with sigma of 0.001
 F4B-F4C
 2.16 with sigma of 0.001
 F2Z-F2Y
 2.16 with sigma of 0.001
 F4X-F4Y
 2.16 with sigma of 0.001
 F4Y-F4Z
 2.16 with sigma of 0.001
 C2-C4
 2.6 with sigma of 0.001
 C2'-C4'
 2.6 with sigma of 0.001
 C11-C12
 1.54 with sigma of 0.001
 C12-C13
 1.54 with sigma of 0.001
 C13-C14
 1.54 with sigma of 0.001
 C11-C12'
 1.54 with sigma of 0.001
 C12'-C13'
 1.54 with sigma of 0.001
 C13'-C14'
 1.54 with sigma of 0.001
 C12-F12A
 1.35 with sigma of 0.001
 C12-F12B
 1.35 with sigma of 0.001
 C13-F13A
 1.35 with sigma of 0.001
 C13-F13B
 1.35 with sigma of 0.001
 C14-F14A
 1.35 with sigma of 0.001
 C14-F14B
 1.35 with sigma of 0.001
 C14-F14C
 1.35 with sigma of 0.001
 C12'-F12Z
 1.35 with sigma of 0.001
 C12'-F12Y
 1.35 with sigma of 0.001
 C13'-F13Z
 1.35 with sigma of 0.001
 C13'-F13Y
 1.35 with sigma of 0.001
 C14'-F14X
 1.35 with sigma of 0.001
 C14'-F14Y
 1.35 with sigma of 0.001
 C14'-F14Z
 1.35 with sigma of 0.001
 F12A-F12B
 2.16 with sigma of 0.001
 F13A-F13B
 2.16 with sigma of 0.001
 F14A-F14B
 2.16 with sigma of 0.001
 F14B-F14C
 2.16 with sigma of 0.001
 F12Z-F12Y
 2.16 with sigma of 0.001
 F13Z-F13Y
 2.16 with sigma of 0.001
 F14X-F14Y
 2.16 with sigma of 0.001
 F14Y-F14Z
 2.16 with sigma of 0.001
 C12-C14
 2.6 with sigma of 0.001
 C12'-C14'
 2.6 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C2 \\sim C2': within 1.7A with sigma of 0.003 and sigma for terminal atoms of
0.006
4. Others
 Sof(C2')=Sof(F2Y)=Sof(F2Z)=Sof(C3')=Sof(F3Y)=Sof(F3Z)=Sof(C4')=Sof(F4X)=
 Sof(F4Y)=Sof(F4Z)=1-FVAR(1)
 Sof(C2)=Sof(F2A)=Sof(F2B)=Sof(C3)=Sof(F3A)=Sof(F3B)=Sof(C4)=Sof(F4A)=Sof(F4B)=
 Sof(F4C)=FVAR(1)
 Sof(C12')=Sof(F12Y)=Sof(F12Z)=Sof(C13')=Sof(F13Y)=Sof(F13Z)=Sof(C14')=
 Sof(F14X)=Sof(F14Y)=Sof(F14Z)=1-FVAR(2)
 Sof(C12)=Sof(F12A)=Sof(F12B)=Sof(C13)=Sof(F13A)=Sof(F13B)=Sof(C14)=Sof(F14A)=
 Sof(F14B)=Sof(F14C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C101(H101), C102(H102), C103(H103), C104(H104), C107(H107), C108(H108),
 C109(H109), C110(H110)
;
_olex2_submission_special_instructions 'No special instructions were received'