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_7106333
_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            'C32 H26 Ag N7 O5'
_chemical_formula_weight         696.47
_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                100.092(3)
_cell_angle_beta                 101.640(3)
_cell_angle_gamma                99.170(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6870(3)
_cell_length_b                   10.5157(4)
_cell_length_c                   18.9647(8)
_cell_measurement_reflns_used    4006
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9284
_cell_measurement_theta_min      2.6671
_cell_volume                     1447.79(10)
_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
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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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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 0.839
_diffrn_measurement_details
;
1 omega 44.00 71.00 1.0000 120.0000
omega____ theta____ kappa____ phi______ frames
- 18.0642 179.0000 90.0000 27

2 omega -12.00 80.00 1.0000 120.0000
omega____ theta____ kappa____ phi______ frames
- 18.0642 77.0000 -30.0000 92

3 omega -46.00 25.00 1.0000 120.0000
omega____ theta____ kappa____ phi______ frames
- 18.0642 -77.0000 90.0000 71

4 omega 53.00 91.00 1.0000 120.0000
omega____ theta____ kappa____ phi______ frames
- 18.0642 -152.0000 157.0000 38

5 omega 16.00 59.00 1.0000 120.0000
omega____ theta____ kappa____ phi______ frames
- 18.0642 38.0000 -180.0000 43

6 omega -52.00 46.00 1.0000 120.0000
omega____ theta____ kappa____ phi______ frames
- 18.0642 -77.0000 -150.0000 98

;
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.1069
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10982
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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            'bright yellow'
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0086P)^2^+0.0828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                3237
_reflns_number_total             6475
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc10305a.txt
_cod_data_source_block           meoh_giallr1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106333