Single crystal to single crystal polymorphic phase transition of a silver nitrate 24-crown-8 complex and its pseudo-polymorphism
Girard, Jerome; Fromm, Katharina; CrystEngComm 14 (2012) 6487–; doi:10.1039/c2ce25875g

data_7208767
_publ_section_title
;
 Single crystal to single crystal polymorphic phase transition of a silver
 nitrate 24-crown-8 complex and its pseudo-polymorphism
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6487
_journal_paper_doi               10.1039/c2ce25875g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C32 H64 Ag8 N8 O40'
_chemical_formula_sum            'C32 H64 Ag8 N8 O40'
_chemical_formula_weight         2063.87
_chemical_name_common            '(24-crown-8) tetrasilver nitrate'
_chemical_name_systematic        '(24-crown-8) tetrasilver nitrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 90.800(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3286(8)
_cell_length_b                   13.4452(5)
_cell_length_c                   28.0645(14)
_cell_measurement_reflns_used    18208
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      1.25
_cell_volume                     6160.7(5)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Red32
_computing_molecular_graphics    Diamond
_computing_publication_material  enCIFer
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40318
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.25
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'STOE IPDS 2T'
_exptl_absorpt_coefficient_mu    2.594
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         10792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0457P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                6113
_reflns_number_total             10792
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce25875g.txt
_cod_data_source_block           01_1prime
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7208767