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_1563619
_publ_section_title
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 Structural variations of SnII pyridylphosphonates influenced by an
 uncommon Sn--N interaction
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_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         'C7 H4 N O3 P Sn'
_chemical_formula_sum            'C7 H4 N O3 P Sn'
_chemical_formula_weight         299.77
_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                90.352(3)
_cell_angle_beta                 94.894(3)
_cell_angle_gamma                92.236(4)
_cell_formula_units_Z            2
_cell_length_a                   5.0019(3)
_cell_length_b                   8.4396(5)
_cell_length_c                   10.3099(6)
_cell_measurement_reflns_used    3049
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.252
_cell_measurement_theta_min      2.415
_cell_volume                     433.29(4)
_computing_cell_refinement       'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2005)'
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6570
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    3.102
_exptl_absorpt_correction_T_max  0.8603
_exptl_absorpt_correction_T_min  0.5759
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1686
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0211P)^2^+2.2939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                1519
_reflns_number_total             1686
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            JSSC-2010-183-1165.cif
_cod_data_source_block           4
_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 
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_cod_database_code               1563619