Guest-induced crystal-to-crystal expansion and contraction of a 3-D porous coordination polymer
Witold Bloch; Christopher Sumby; Chem.Commun. 48 (2012) 2534–; doi:10.1039/c2cc17440e

data_7107416
_publ_section_title
;
 Guest-induced crystal-to-crystal expansion and contraction of a 3-D
 porous coordination polymer
;
_journal_name_full               Chem.Commun.
_journal_page_first              2534
_journal_paper_doi               10.1039/c2cc17440e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C12 H14 Ag Cl N4 O5'
_chemical_formula_weight         437.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   28.3534(15)
_cell_length_b                   28.3534(15)
_cell_length_c                   13.9544(19)
_cell_measurement_reflns_used    4358
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1540
_cell_measurement_theta_min      2.4834
_cell_volume                     9715.2(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'X-Seed (Barbour, 2003)'
_computing_publication_material  'CIFTAB (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.1695
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_details
;
1 omega -90.00 29.00 1.0000 17.5500
omega____ theta____ kappa____ phi______ frames
- -19.7838 0.0000 30.0000 119

2 omega -13.00 90.00 1.0000 17.5500
omega____ theta____ kappa____ phi______ frames
- 18.9244 77.0000 -120.0000 103

3 omega 34.00 85.00 1.0000 17.5500
omega____ theta____ kappa____ phi______ frames
- 18.9244 179.0000 150.0000 51

4 omega -54.00 46.00 1.0000 17.5500
omega____ theta____ kappa____ phi______ frames
- 18.9244 -37.0000 120.0000 100

;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21843
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3924
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         3.332
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5230
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.2050
_refine_ls_R_factor_gt           0.1306
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3826
_refine_ls_wR_factor_ref         0.4174
_reflns_number_gt                2435
_reflns_number_total             5230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17440e.txt
_cod_data_source_block           1ace
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7107416