Structural variations of SnII pyridylphosphonates influenced by an uncommon Sn‒N interaction
Perry, Houston; Zoń, Jerzy; Law, Justin; Clearfield, Abraham; Journal of Solid State Chemistry 183 (2010) 1165–1173; doi:10.1016/j.jssc.2010.03.016

data_1563617
_publ_section_title
;
 Structural variations of SnII pyridylphosphonates influenced by an
 uncommon Sn--N interaction
;
_journal_issue                   5
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1165
_journal_page_last               1173
_journal_paper_doi               10.1016/j.jssc.2010.03.016
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'C10 H8 N2 O7 P2 Sn3'
_chemical_formula_sum            'C10 H8 N2 O7 P2 Sn3'
_chemical_formula_weight         686.19
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                104.510(11)
_cell_angle_beta                 90.326(11)
_cell_angle_gamma                110.897(11)
_cell_formula_units_Z            2
_cell_length_a                   7.2406(14)
_cell_length_b                   9.9524(19)
_cell_length_c                   12.604(3)
_cell_measurement_reflns_used    888
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      58.695
_cell_measurement_theta_min      4.939
_cell_volume                     816.9(3)
_computing_cell_refinement       'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6200
_diffrn_reflns_theta_full        58.73
_diffrn_reflns_theta_max         58.73
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    38.424
_exptl_absorpt_correction_T_max  0.4623
_exptl_absorpt_correction_T_min  0.0817
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.00142(16)
_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_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2167
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+4.1003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                2038
_reflns_number_total             2167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1165.cif
_cod_data_source_block           2
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563617