A novel hybrid layer compound containing silver sheets and an organic spacer
Rao, C. N. R.; Ranganathan, Anupama; Pedireddi, V. R.; Raju, A. R.; Chemical Communications  (2000) 39–; doi:10.1039/a908171b

data_7110763
_publ_section_title
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 A novel hybrid layer compound containing silver sheets and an organic
 spacer
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              39
_journal_paper_doi               10.1039/a908171b
_journal_year                    2000
_chemical_formula_sum            'C3 H Ag2 N3 O3'
_chemical_formula_weight         342.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.350(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.726(1)
_cell_length_b                   13.064(1)
_cell_length_c                   6.623(1)
_cell_measurement_temperature    293(2)
_cell_volume                     1092.0(2)
_computing_structure_refinement  'SHELXTL PACKAGE)'
_computing_structure_solution    'SHELXTL PACKAGE'
_diffrn_ambient_temperature      293(2)
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2266
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    7.114
_exptl_crystal_colour            off-white
_exptl_crystal_density_diffrn    4.170
_exptl_crystal_description       plates
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.893
_refine_diff_density_rms         0.405
_refine_ls_extinction_coef       0.0215(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.201
_refine_ls_goodness_of_fit_obs   1.226
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_restrained_S_obs      1.226
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_obs          0.0351
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.2675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0842
_refine_ls_wR_factor_obs         0.0831
_reflns_number_observed          741
_reflns_number_total             785
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            a908171bsup1.cif
_cod_data_source_block           data
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.2675P] 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^)+(0.0565P)^2^+0.2675P] 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      C2/c
_cod_original_formula_sum        'C3 H1 N3 O3 Ag2'
_cod_database_code               7110763