Polymorphs from supramolecular gels: four crystal forms of the same silver(I) supergelator crystallized directly from its gels
Dario Braga; Simone d'Agostino; Eros D'Amen; Fabrizia Grepioni; Chem.Commun. 47 (2011) 5154–; doi:10.1039/c1cc10305a

data_7106332
_publ_section_title
;
 Polymorphs from supramolecular gels: four crystal forms of the same
 silver(I) supergelator crystallized directly from its gels
;
_journal_name_full               Chem.Commun.
_journal_page_first              5154
_journal_paper_doi               10.1039/c1cc10305a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C16 H13 Ag0.5 N3.5 O2.5'
_chemical_formula_weight         348.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.16
_cell_angle_beta                 91.58
_cell_angle_gamma                94.16
_cell_formula_units_Z            2
_cell_length_a                   6.265
_cell_length_b                   7.879
_cell_length_c                   15.022
_cell_measurement_reflns_used    1987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0623
_cell_measurement_theta_min      2.5977
_cell_volume                     736.130
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'sir 2008 (Giacovazzo 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details
;
1 omega -8.00 83.00 1.0000 250.0000
omega____ theta____ kappa____ phi______ frames
- 18.0642 77.0000 60.0000 91

2 omega -6.00 45.00 1.0000 250.0000
omega____ theta____ kappa____ phi______ frames
- 18.0642 77.0000 -180.0000 51

3 omega 18.00 56.00 1.0000 250.0000
omega____ theta____ kappa____ phi______ frames
- 18.0642 38.0000 30.0000 38

4 omega -51.00 47.00 1.0000 250.0000
omega____ theta____ kappa____ phi______ frames
- 18.0642 -77.0000 -150.0000 98

5 omega -49.00 47.00 1.0000 250.0000
omega____ theta____ kappa____ phi______ frames
- 18.0642 -77.0000 -60.0000 96

;
_diffrn_measurement_device       '92mm CCD camera (sapphire) on \k-goniostat'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5778
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.534
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0630
_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^)+(0.1197P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                1588
_reflns_number_total             3315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10305a.txt
_cod_data_source_block           f
_cod_original_cell_volume        736.1
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C16 H13 Ag0.50 N3.50 O2.50'
_cod_database_code               7106332