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_1542778
_publ_section_title
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 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         'C40 H16 Ag4 F28 N4 O8, 3(C7.43 H8.85)'
_chemical_formula_sum            'C62.275 H42.55 Ag4 F28 N4 O8'
_chemical_formula_weight         1938.33
_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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_audit_creation_date             2014-10-17
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                72.054(2)
_cell_angle_beta                 86.608(3)
_cell_angle_gamma                83.149(3)
_cell_formula_units_Z            1
_cell_length_a                   10.6658(15)
_cell_length_b                   11.2395(14)
_cell_length_c                   14.325(2)
_cell_measurement_reflns_used    2414
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.387
_cell_measurement_theta_min      3.518
_cell_volume                     1621.6(4)
_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  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9400
_diffrn_measured_fraction_theta_max 0.9400
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10048
_diffrn_reflns_theta_full        27.6158
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         3.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0726 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.8234.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.9847
_exptl_crystal_description       plate
_exptl_crystal_F_000             945.4382
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.8902
_refine_diff_density_min         -1.6292
_refine_diff_density_rms         0.2564
_refine_ls_d_res_high            0.7666
_refine_ls_d_res_low             5.9359
_refine_ls_goodness_of_fit_ref   1.0196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     382
_refine_ls_number_reflns         7080
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.0146
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1048P)^2^+7.5111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.2074
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4917
_reflns_number_total             7080
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            bi5040.cif
_cod_data_source_block           1-tol-pxyl.tol.pxyl
_cod_database_code               1542778
_publcif_datablock.id            {43b4545e-c65d-43d8-917a-b92b9f8d713c}
_olex2_refinement_description
;
1. Others
 Fixed Sof: H52(0.2875) C53(0.7125) H53a(0.7125) H53b(0.7125) H53c(0.7125)
 H72(0.2875) C73(0.7125) H73a(0.7125) H73b(0.7125) H73c(0.7125) H61(0.2875)
 C63(0.7125) H63a(0.7125) H63b(0.7125) H63c(0.7125)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n