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_7046552
_publ_section_title
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 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(C18 H6 O14 Sn4)'
_chemical_formula_sum            'C9 H3 O7 Sn2'
_chemical_formula_weight         460.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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     dual
_audit_creation_date             2017-03-03
_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                 130.623(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6815(4)
_cell_length_b                   16.1386(3)
_cell_length_c                   7.5176(2)
_cell_measurement_reflns_used    4298
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.7600
_cell_measurement_theta_min      4.9650
_cell_volume                     1075.70(10)
_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 1.000
_diffrn_measured_fraction_theta_max 0.990
_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    -62.00  33.00   1.00    4.00    --  -41.46  38.00 120.00   95
  2  \w     -4.00  82.00   1.00    4.00    --   41.46 -99.00  60.00   86
  3  \w     34.00  88.00   1.00    4.00    --   41.46-125.00   0.00   54
  4  \w     38.00 133.00   1.00   16.00    --  114.00 -30.00  30.00   95
  5  \w     41.00 140.00   1.00   16.00    --  114.00 -45.00 -60.00   99
  6  \w     42.00 143.00   1.00   16.00    --  114.00 -61.00-150.00  101
  7  \w     42.00 143.00   1.00   16.00    --  114.00 -61.00  60.00  101
  8  \w   -114.00 -13.00   1.00    4.00    --  -41.46 -57.00 120.00  101
  9  \w   -114.00 -13.00   1.00    4.00    --  -41.46 -57.00   0.00  101
 10  \w     61.00 178.00   1.00   16.00    --  114.00  15.00  90.00  117
 11  \w     38.00 116.00   1.00   16.00    --  114.00-111.00-120.00   78
 12  \w     61.00 178.00   1.00   16.00    --  114.00  15.00 -30.00  117
 13  \w     61.00 178.00   1.00   16.00    --  114.00  15.00-150.00  117
 14  \w   -114.00 -13.00   1.00    4.00    --  -41.46 -57.00-120.00  101
 15  \w     88.00 178.00   1.00   16.00    --  114.00  45.00   0.00   90
 16  \w     86.00 178.00   1.00   16.00    --  114.00  30.00 120.00   92
 17  \w     88.00 178.00   1.00   16.00    --  114.00  45.00-120.00   90
 18  \w     38.00 116.00   1.00   16.00    --  114.00-111.00  30.00   78
 19  \w   -118.00 -63.00   1.00    4.00    --  -41.46 -77.00 -30.00   55
 20  \w   -114.00  -9.00   1.00    4.00    --  -41.46 -77.00-180.00  105
;
_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      0.0041507000
_diffrn_orient_matrix_UB_12      0.0291508000
_diffrn_orient_matrix_UB_13      -0.1908562000
_diffrn_orient_matrix_UB_21      0.1621772000
_diffrn_orient_matrix_UB_22      -0.0332222000
_diffrn_orient_matrix_UB_23      0.1460193000
_diffrn_orient_matrix_UB_31      -0.0622333000
_diffrn_orient_matrix_UB_32      -0.0846291000
_diffrn_orient_matrix_UB_33      -0.1230096000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5698
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.057
_diffrn_reflns_theta_min         5.482
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    37.237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05826
_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    2.843
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.00210(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+2.6253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1116
_reflns_number_total             1154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01370e3.cif
_cod_data_source_block           gdl9
_cod_depositor_comments
'Adding full bibliography for 7046551--7046554.cif.'
_cod_original_cell_volume        1075.69(8)
_cod_database_code               7046552
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C9 H3 O7 Sn2'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5)
;
_shelx_res_checksum              62498
_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 1.539
_oxdiff_exptl_absorpt_empirical_full_min 0.717