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_1542774
_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, C8 H10'
_chemical_formula_sum            'C28 H18 Ag2 F14 N2 O4'
_chemical_formula_weight         928.18
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-01
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.785(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1146(3)
_cell_length_b                   22.7107(8)
_cell_length_c                   13.2046(4)
_cell_measurement_reflns_used    6610
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.67
_cell_volume                     3095.07(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0505
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26785
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.79
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_correction_T_min  0.7228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.074
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                5377
_reflns_number_total             7075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bi5040.cif
_cod_data_source_block           1-pxyl
_cod_database_code               1542774
_publcif_datablock.id            {a00d8c8a-2134-45e3-832c-9066e116f709}
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H105(0.034) H100(0.036) H104(0.031) H101(0.034) H201(0.032)
 H204(0.031) H200(0.031) H205(0.037) H56A(0.097) H56B(0.097) H56C(0.097)
 H57A(0.119) H57B(0.119) H57C(0.119) H53(0.055) H50(0.045) H51(0.05) H54(0.049)
 Fixed X: H105(0.7646) H100(0.7008) H104(0.8374) H101(0.8027) H201(0.5368)
 H204(0.5662) H200(0.4258) H205(0.4834) H56A(0.6585) H56B(0.5239) H56C(0.5423)
 H57A(0.304) H57B(0.4411) H57C(0.3303) H53(0.2527) H50(0.6837) H51(0.6067)
 H54(0.331)
 Fixed Y: H105(-0.1584) H100(0.1119) H104(-0.0724) H101(0.0761) H201(0.1657)
 H204(0.0187) H200(0.2043) H205(-0.0641) H56A(0.2836) H56B(0.2802) H56C(0.327)
 H57A(0.0912) H57B(0.0917) H57C(0.1371) H53(0.1733) H50(0.2292) H51(0.1627)
 H54(0.2402)
 Fixed Z: H105(0.8635) H100(1.3161) H104(0.9564) H101(1.2054) H201(1.0334)
 H204(0.7778) H200(1.1349) H205(0.6756) H56A(0.9639) H56B(0.9818) H56C(0.8981)
 H57A(0.5888) H57B(0.575) H57C(0.5073) H53(0.6925) H50(0.8153) H51(0.6746)
 H54(0.8312)
;