Mineralomimetic Sodalite- and Muscovite-Type Coordination Frameworks. Dynamic Crystal-to-Crystal Interconversion Processes Sensitive to Ion Pair Recognition
Elisa Barea; Jorge A. R. Navarro; Juan M. Salas; Norberto Masciocchi; Simona Galli; Angelo Sironi; Journal of the American Chemical Society 126 (2004) 3014–3015; doi:10.1021/ja039472e

data_4112317
_publ_contact_author_address
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     Departamento de Quimica Inorganica
     Facultad de Ciencias
     Universidad de Granada
     18071 Granada
     SPAIN
;
_publ_contact_author_email       jarn@ugr.es
_publ_contact_author_fax         34-58-248526
_publ_contact_author_name        'Jorge A. R. Navarro '
_publ_contact_author_phone       34-58-248525
_publ_section_title
;
 Mineralomimetic Sodalite- and Muscovite-Type Coordination Frameworks.
 Dynamic Crystal-to-Crystal Interconversion Processes Sensitive to Ion
 Pair Recognition
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3014
_journal_page_last               3015
_journal_paper_doi               10.1021/ja039472e
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        SYNTHETIC
_chemical_formula_sum            'C24 H24.5 Cu3 N14 O12.25'
_chemical_formula_weight         889.18
_chemical_name_common            '[Cu(2-pymo)2]n.(NH4NO3.2H2O)n/3'
_space_group_IT_number           224
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4bc 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 m :2'
_atom_sites_solution_hydrogens   none
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6702(5)
_cell_length_b                   15.6702(5)
_cell_length_c                   15.6702(5)
_cell_measurement_temperature    298(2)
_cell_volume                     3847.9(2)
_computing_data_reduction        XPREP
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  Enraf-Nonius-KappaCCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1626
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5314
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       cubes
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         865
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.2206
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.3154
_reflns_number_gt                256
_reflns_number_total             865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja039472esi20031107_042030_2.cif
_cod_data_source_block           NH4NO3@1C
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P n -3 m'
_cod_database_code               4112317