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_7107417
_publ_section_title
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 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            'C9 H10 Ag Cl N4 O5'
_chemical_formula_weight         397.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.596(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1340(6)
_cell_length_b                   18.3483(17)
_cell_length_c                   10.5892(12)
_cell_measurement_reflns_used    4624
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2455
_cell_measurement_theta_min      3.0022
_cell_volume                     1313.7(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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(2)
_diffrn_detector_area_resol_mean 16.1695
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_details
;
1 omega 43.00 69.00 1.0000 3.1200
omega____ theta____ kappa____ phi______ frames
- 18.4797 179.0000 120.0000 26

2 omega -28.00 45.00 1.0000 3.1200
omega____ theta____ kappa____ phi______ frames
- -19.1829 37.0000 -120.0000 73

3 omega -91.00 16.00 1.0000 3.1200
omega____ theta____ kappa____ phi______ frames
- -19.1829 0.0000 30.0000 107

4 omega -12.00 89.00 1.0000 3.1200
omega____ theta____ kappa____ phi______ frames
- 18.4797 77.0000 -120.0000 101

5 omega -12.00 89.00 1.0000 3.1200
omega____ theta____ kappa____ phi______ frames
- 18.4797 77.0000 0.0000 101

6 omega -49.00 33.00 1.0000 3.1200
omega____ theta____ kappa____ phi______ frames
- -19.1829 77.0000 -30.0000 82

7 omega -96.00 -32.00 1.0000 3.1200
omega____ theta____ kappa____ phi______ frames
- -19.1829 179.0000 0.0000 64

;
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14822
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3234
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0267P)^2^+2.3508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                2440
_reflns_number_total             3234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17440e.txt
_cod_data_source_block           2a_syn
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7107417