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_7046553
_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         '0.25(C36 H36 O24 Sn6)'
_chemical_formula_sum            'C9 H9 O6 Sn1.5'
_chemical_formula_weight         391.20
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-04-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2018-03-14 deposited with the CCDC.
2018-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   11.94840(10)
_cell_length_b                   11.94840(10)
_cell_length_c                   8.79490(10)
_cell_measurement_reflns_used    10426
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5930
_cell_measurement_theta_min      4.2440
_cell_volume                     1087.379(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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 -96.00 46.00 1.00 1.00 -- -38.31 19.00 60.00 142 2 \w -131.00 -35.00 1.00 1.00 -- -38.31-178.00-180.00 96 3 \w -129.00 -34.00 1.00 1.00 -- -38.31 178.00 0.00 95 4 \w 55.00 129.00 1.00 1.00 -- 38.31-178.00-180.00 74 5 \w 80.00 178.00 1.00 4.00 -- 111.00 45.00 150.00 98 6 \w 24.00 109.00 1.00 4.00 -- 111.00 -94.00 -90.00 85 7 \w 80.00 178.00 1.00 4.00 -- 111.00 45.00 120.00 98 8 \w 101.00 178.00 1.00 4.00 -- 111.00 94.00 2.00 77 9 \w 100.00 178.00 1.00 4.00 -- 111.00 111.00 -30.00 78 10 \w 33.00 142.00 1.00 4.00 -- 111.00 -45.00-120.00 109 11 \w 30.00 178.00 1.00 4.00 -- 111.00 15.00 -30.00 148 12 \w -116.00 -6.00 1.00 1.00 -- -38.31 -57.00 120.00 110 13 \w -116.00 -6.00 1.00 1.00 -- -38.31 -57.00-120.00 110 14 \w -116.00 -6.00 1.00 1.00 -- -38.31 -57.00 0.00 110 15 \w 75.00 178.00 1.00 4.00 -- 111.00 77.00-180.00 103 16 \w 73.00 178.00 1.00 4.00 -- 111.00 30.00 60.00 105 17 \w 33.00 142.00 1.00 4.00 -- 111.00 -45.00 30.00 109 18 \w 24.00 109.00 1.00 4.00 -- 111.00 -94.00 0.00 85 19 \w 75.00 178.00 1.00 4.00 -- 111.00 77.00 -30.00 103 20 \w 24.00 109.00 1.00 4.00 -- 111.00 -94.00 90.00 85 21 \w -122.00 -2.00 1.00 1.00 -- -38.31 -77.00 0.00 120 22 \w -122.00 -2.00 1.00 1.00 -- -38.31 -77.00 90.00 120 23 \w -41.00 70.00 1.00 1.00 -- 38.31 -37.00 150.00 111 24 \w 75.00 178.00 1.00 4.00 -- 111.00 77.00-120.00 103 25 \w 75.00 178.00 1.00 4.00 -- 111.00 77.00 60.00 103'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0490405000
_diffrn_orient_matrix_UB_12      0.0733679000
_diffrn_orient_matrix_UB_13      -0.0983140000
_diffrn_orient_matrix_UB_21      -0.0908945000
_diffrn_orient_matrix_UB_22      -0.0090961000
_diffrn_orient_matrix_UB_23      0.1296341000
_diffrn_orient_matrix_UB_31      0.1072203000
_diffrn_orient_matrix_UB_32      0.1292252000
_diffrn_orient_matrix_UB_33      0.0649753000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12672
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.972
_diffrn_reflns_theta_min         4.273
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    27.788
_exptl_absorpt_correction_T_max  0.229
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over a multifaceted crystal model 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    2.390
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.101
_refine_diff_density_min         -1.579
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.000
_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^+2.2385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                740
_reflns_number_total             741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01370e3.cif
_cod_data_source_block           gdl12
_cod_depositor_comments
'Adding full bibliography for 7046551--7046554.cif.'
_cod_original_cell_volume        1087.38(2)
_cod_original_formula_sum        'C9 H9 O6 Sn1.50'
_cod_database_code               7046553
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C12 H2 O8 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, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
;
_shelx_res_checksum              60983
_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 1.472
_oxdiff_exptl_absorpt_empirical_full_min 0.721