Air and moisture stable covalently-bonded tin(ii) coordination polymers.
de Lima, G. M.; Walton, R. I.; Clarkson, G. J.; Bitzer, R. S.; Ardisson, J. D.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8013–8022; doi:10.1039/c8dt01370e

data_7046551
_publ_section_title
;
 Air and moisture stable covalently-bonded tin(ii) coordination polymers.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8013
_journal_page_last               8022
_journal_paper_doi               10.1039/c8dt01370e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '0.5(C10 H2 O8 Sn2)'
_chemical_formula_sum            'C5 H O4 Sn'
_chemical_formula_weight         243.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_audit_update_record
;
2018-03-14 deposited with the CCDC.
2018-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.645(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.85894(19)
_cell_length_b                   20.2345(5)
_cell_length_c                   4.51467(16)
_cell_measurement_reflns_used    2114
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6080
_cell_measurement_theta_min      4.3570
_cell_volume                     520.12(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1417
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -70.00  31.00   1.00   16.40    --  -41.71  57.00-150.00  101
  2  \w    -96.00   3.00   1.00   16.40    --  -41.71 125.00 -90.00   99
  3  \w   -115.00 -14.00   1.00   16.40    --  -41.71 -57.00  60.00  101
  4  \w     53.00 178.00   1.00   44.70    --  105.73  15.00  90.00  125
  5  \w     23.00 109.00   1.00   44.70    --  105.73 -95.00  90.00   86
  6  \w     33.00 132.00   1.00   44.70    --  105.73 -45.00 150.00   99
  7  \w     33.00 122.00   1.00   44.70    --  105.73-125.00  60.00   89
  8  \w     30.00 138.00   1.00   44.70    --  105.73 -77.00 150.00  108
  9  \w     77.00 178.00   1.00   44.70    --  105.73  30.00 150.00  101
 10  \w     23.00 109.00   1.00   44.70    --  105.73 -95.00 -30.00   86
 11  \w   -116.00 -17.00   1.00   16.40    --  -41.71 -38.00 -60.00   99
 12  \w   -115.00 -14.00   1.00   16.40    --  -41.71 -57.00 150.00  101
 13  \w   -115.00 -14.00   1.00   16.40    --  -41.71 -57.00-120.00  101
 14  \w     77.00 178.00   1.00   44.70    --  105.73  61.00 -30.00  101
 15  \w     77.00 178.00   1.00   44.70    --  105.73  61.00-180.00  101
 16  \w     73.00 178.00   1.00   44.70    --  105.73  77.00 -90.00  105
 17  \w     73.00 178.00   1.00   44.70    --  105.73  77.00-150.00  105
 18  \w     73.00 123.00   1.00   44.70    --  105.73  77.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1827009500
_diffrn_orient_matrix_UB_12      0.0551319500
_diffrn_orient_matrix_UB_13      -0.0079798000
_diffrn_orient_matrix_UB_21      0.1982988000
_diffrn_orient_matrix_UB_22      0.0517898000
_diffrn_orient_matrix_UB_23      0.0659944000
_diffrn_orient_matrix_UB_31      -0.0228309000
_diffrn_orient_matrix_UB_32      0.0086153000
_diffrn_orient_matrix_UB_33      -0.3447926000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2850
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.001
_diffrn_reflns_theta_min         4.370
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    38.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.113
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.6017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                540
_reflns_number_total             546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01370e3.cif
_cod_data_source_block           gdl8
_cod_depositor_comments
'Adding full bibliography for 7046551--7046554.cif.'
_cod_database_code               7046551
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C20 H20 N2 O2 Sn'
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4)
;
_shelx_res_checksum              28437
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.672
_oxdiff_exptl_absorpt_empirical_full_min 0.754