#------------------------------------------------------------------------------
#$Date: 2021-06-21 09:37:07 +0200 (lun 21 de jun de 2021) $
#$Revision: 266591 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/36/1563616.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1563616
loop_
_publ_author_name
'Perry, Houston'
'Zoń, Jerzy'
'Law, Justin'
'Clearfield, Abraham'
_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         'C5 H4 N O3 P Sn'
_chemical_formula_sum            'C5 H4 N O3 P Sn'
_chemical_formula_weight         275.75
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.616(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9595(8)
_cell_length_b                   10.7673(18)
_cell_length_c                   13.996(2)
_cell_measurement_reflns_used    2779
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.348
_cell_measurement_theta_min      2.389
_cell_volume                     745.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8139
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    3.591
_exptl_absorpt_correction_T_max  0.6523
_exptl_absorpt_correction_T_min  0.3997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0224
_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/[σ²(Fo²)+(0.0040P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0394
_reflns_number_gt                1316
_reflns_number_total             1635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1165.cif
_cod_data_source_block           1
_cod_depositor_comments
;
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     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1563616
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.26805(4) 0.14918(2) 0.386709(16) 0.01105(7) Uani 1 1 d . . .
P1 P 0.81830(16) 0.14905(9) 0.55040(6) 0.01076(19) Uani 1 1 d . . .
O1 O 0.6507(4) 0.1729(2) 0.45727(15) 0.0130(5) Uani 1 1 d . . .
O2 O 0.2939(4) -0.0450(2) 0.38955(16) 0.0130(5) Uani 1 1 d . . .
O3 O 1.1154(4) 0.1337(2) 0.53183(15) 0.0119(5) Uani 1 1 d . . .
N1 N 0.5941(5) 0.3928(3) 0.75145(19) 0.0135(6) Uani 1 1 d . . .
C1 C 0.7986(6) 0.2863(3) 0.6230(2) 0.0103(7) Uani 1 1 d . . .
C6 C 0.6160(6) 0.2958(3) 0.6936(2) 0.0133(8) Uani 1 1 d . . .
H6 H 0.4973 0.2278 0.7014 0.016 Uiso 1 1 calc R . .
C3 C 0.9462(7) 0.4909(3) 0.6699(3) 0.0159(8) Uani 1 1 d . . .
H3 H 1.0587 0.5612 0.6626 0.019 Uiso 1 1 calc R . .
C2 C 0.9648(6) 0.3893(3) 0.6111(2) 0.0146(8) Uani 1 1 d . . .
H2 H 1.0902 0.3892 0.5626 0.018 Uiso 1 1 calc R . .
C4 C 0.7618(6) 0.4892(3) 0.7398(2) 0.0163(8) Uani 1 1 d . . .
H4 H 0.7530 0.5587 0.7813 0.020 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.00970(12) 0.01196(13) 0.01177(12) 0.00123(12) 0.00274(9) 0.00064(11)
P1 0.0102(4) 0.0111(5) 0.0114(4) -0.0008(4) 0.0041(3) 0.0004(4)
O1 0.0099(12) 0.0165(14) 0.0125(13) -0.0001(10) -0.0006(10) -0.0032(10)
O2 0.0138(13) 0.0115(12) 0.0141(12) -0.0005(11) 0.0047(10) 0.0003(10)
O3 0.0090(11) 0.0146(14) 0.0122(12) -0.0001(10) 0.0018(9) 0.0007(10)
N1 0.0107(15) 0.0148(16) 0.0150(16) -0.0031(13) 0.0008(12) 0.0008(13)
C1 0.0082(18) 0.0135(19) 0.0088(18) -0.0010(14) -0.0023(14) 0.0018(14)
C6 0.0159(19) 0.0116(19) 0.0125(19) -0.0018(15) 0.0008(15) -0.0012(15)
C3 0.0135(19) 0.0111(19) 0.023(2) 0.0002(16) 0.0021(16) -0.0031(15)
C2 0.0119(18) 0.016(2) 0.0160(19) 0.0023(15) 0.0045(15) 0.0014(15)
C4 0.0149(19) 0.014(2) 0.020(2) -0.0034(16) -0.0024(16) 0.0028(15)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Sn1 O1 93.45(8) . .
O2 Sn1 O3 86.07(8) . 1_455
O1 Sn1 O3 85.93(8) . 1_455
O3 P1 O1 110.75(12) . .
O3 P1 O2 113.88(13) . 3_656
O1 P1 O2 113.39(13) . 3_656
O3 P1 C1 105.88(13) . .
O1 P1 C1 107.36(14) . .
O2 P1 C1 104.90(14) 3_656 .
P1 O1 Sn1 144.16(13) . .
P1 O2 Sn1 135.96(13) 3_656 .
P1 O3 Sn1 122.58(12) . 1_655
C6 N1 C4 117.2(3) . .
C6 C1 C2 116.2(3) . .
C6 C1 P1 121.7(3) . .
C2 C1 P1 122.1(2) . .
N1 C6 C1 125.1(3) . .
C2 C3 C4 119.1(3) . .
C3 C2 C1 119.9(3) . .
N1 C4 C3 122.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O2 2.095(2) .
Sn1 O1 2.099(2) .
Sn1 O3 2.218(2) 1_455
P1 O3 1.521(2) .
P1 O1 1.523(2) .
P1 O2 1.526(2) 3_656
P1 C1 1.799(3) .
O2 P1 1.526(2) 3_656
O3 Sn1 2.218(2) 1_655
N1 C6 1.330(4) .
N1 C4 1.346(4) .
C1 C6 1.387(4) .
C1 C2 1.398(4) .
C3 C2 1.375(4) .
C3 C4 1.381(5) .
