New open-framework layered tin(II) phosphates intercalated with amines
Vaidhyanathan, R.; Natarajan, Srinivasan; Journal of Materials Chemistry 9 (1999) 1807–; doi:10.1039/a809682a

data_7212995
_publ_section_title
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 New open-framework layered tin(II) phosphates intercalated with amines
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_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1807
_journal_paper_doi               10.1039/a809682a
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'C2 H6 N O4 P Sn'
_chemical_formula_weight         257.74
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           15
_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                 111.300(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   18.1327(13)
_cell_length_b                   7.8581(6)
_cell_length_c                   9.3441(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1240.48(16)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2549
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    3.239
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_F_000             732
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.363
_refine_ls_extinction_coef       0.0121(9)
_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   1.277
_refine_ls_goodness_of_fit_obs   1.292
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.277
_refine_ls_restrained_S_obs      1.292
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_obs          0.0394
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1094
_refine_ls_wR_factor_obs         0.1087
_reflns_number_observed          867
_reflns_number_total             898
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809682asup1.cif
_cod_data_source_block           sad
_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^)+(0.0619P)^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^)+(0.0619P)^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_cell_volume        1240.5(2)
_cod_database_code               7212995