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_1542777
_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      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
_atom_sites_solution_primary     direct
_audit_creation_date             2014-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                71.569(4)
_cell_angle_beta                 76.089(4)
_cell_angle_gamma                62.229(4)
_cell_formula_units_Z            2
_cell_length_a                   10.782(3)
_cell_length_b                   11.006(4)
_cell_length_c                   12.540(4)
_cell_measurement_reflns_used    2619
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.865
_cell_measurement_theta_min      2.239
_cell_volume                     1241.4(7)
_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      173.15
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.968
_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  0.0357
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_laue_measured_fraction_full 0.872
_diffrn_reflns_laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9058
_diffrn_reflns_point_group_measured_fraction_full 0.872
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.317
_diffrn_reflns_theta_min         1.722
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.4323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1443 before and 0.0437 after correction.
The Ratio of minimum to maximum transmission is 0.5803.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_description       plate
_exptl_crystal_F_000             788
_refine_diff_density_max         1.723
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3916
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0804
_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^)+(0.1469P)^2^+9.2164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2224
_refine_ls_wR_factor_ref         0.2720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2491
_reflns_number_total             3916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bi5040.cif
_cod_data_source_block           2b
_cod_original_cell_volume        1241.5(7)
_cod_database_code               1542777
_publcif_datablock.id            {de7d9a79-ff08-4f1f-8843-3f4e2c7603b7}
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C001-C002
 1.54 with sigma of 0.001
 C002-C003
 1.54 with sigma of 0.001
 C002-F001
 1.35 with sigma of 0.001
 C002-F002
 1.35 with sigma of 0.001
 C003-F003
 1.35 with sigma of 0.001
 C003-F004
 1.35 with sigma of 0.001
 F001-F002
 2.16 with sigma of 0.001
 F003-F004
 2.16 with sigma of 0.001
 C005-C006
 1.54 with sigma of 0.001
 C006-C007
 1.54 with sigma of 0.001
 C007-C008
 1.54 with sigma of 0.001
 C005-C009
 1.54 with sigma of 0.001
 C009-C010
 1.54 with sigma of 0.001
 C010-C011
 1.54 with sigma of 0.001
 C006-F008
 1.35 with sigma of 0.001
 C006-F009
 1.35 with sigma of 0.001
 C007-F010
 1.35 with sigma of 0.001
 C007-F011
 1.35 with sigma of 0.001
 C008-F012
 1.35 with sigma of 0.001
 C008-F013
 1.35 with sigma of 0.001
 C008-F014
 1.35 with sigma of 0.001
 C009-F015
 1.35 with sigma of 0.001
 C009-F016
 1.35 with sigma of 0.001
 C010-F017
 1.35 with sigma of 0.001
 C010-F018
 1.35 with sigma of 0.001
 C011-F019
 1.35 with sigma of 0.001
 C011-F020
 1.35 with sigma of 0.001
 C011-F021
 1.35 with sigma of 0.001
 F015-F016
 2.16 with sigma of 0.001
 F017-F018
 2.16 with sigma of 0.001
 F019-F020
 2.16 with sigma of 0.001
 F020-F021
 2.16 with sigma of 0.001
 F008-F009
 2.16 with sigma of 0.001
 F010-F011
 2.16 with sigma of 0.001
 F012-F013
 2.16 with sigma of 0.001
 F013-F014
 2.16 with sigma of 0.001
 C006-C008
 2.6 with sigma of 0.001
 C009-C011
 2.6 with sigma of 0.001
 C003-C004
 1.54 with sigma of 0.001
 C004-F005
 1.35 with sigma of 0.001
 C004-F006
 1.35 with sigma of 0.001
 C004-F007
 1.35 with sigma of 0.001
 F005-F006
 2.16 with sigma of 0.001
 F006-F007
 2.16 with sigma of 0.001
 C002-C004
 2.6 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
F006 \\sim C004 \\sim F007 \\sim F005: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Others
 Sof(C009)=Sof(F015)=Sof(F016)=Sof(C010)=Sof(F017)=Sof(F018)=Sof(C011)=
 Sof(F019)=Sof(F020)=Sof(F021)=1-FVAR(1)
 Sof(C006)=Sof(F008)=Sof(F009)=Sof(C007)=Sof(F010)=Sof(F011)=Sof(C008)=
 Sof(F012)=Sof(F013)=Sof(F014)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C012(H012), C013(H013), C016(H016), C017(H017), C018(H018), C019(H019),
 C022(H022), C023(H023)
;
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'