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_7046554
_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         'C7 H3 N O5 Sn'
_chemical_formula_sum            'C7 H3 N O5 Sn'
_chemical_formula_weight         299.79
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-03-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_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                90
_cell_formula_units_Z            4
_cell_length_a                   17.9805(2)
_cell_length_b                   8.10110(10)
_cell_length_c                   5.35520(10)
_cell_measurement_reflns_used    5820
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.6250
_cell_measurement_theta_min      4.9030
_cell_volume                     780.048(19)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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 -118.00 -9.00 1.00 4.50 -- -41.71 -77.00 -90.00 109 2 \w -4.00 83.00 1.00 4.50 -- 41.71 -99.00 120.00 87 3 \w 100.00 178.00 1.00 18.00 -- 114.00 111.00 120.00 78 4 \w 88.00 178.00 1.00 18.00 -- 114.00 45.00-120.00 90 5 \w 88.00 178.00 1.00 18.00 -- 114.00 45.00 -90.00 90 6 \w 38.00 116.00 1.00 18.00 -- 114.00-111.00 -60.00 78 7 \w 95.00 178.00 1.00 18.00 -- 114.00 124.00 80.00 83 8 \w 41.00 140.00 1.00 18.00 -- 114.00 -45.00 -30.00 99 9 \w -122.00 -1.00 1.00 4.50 -- -41.71 -19.00 30.00 121 10 \w 17.00 116.00 1.00 4.50 -- 41.71 38.00-150.00 99 11 \w 81.00 178.00 1.00 18.00 -- 114.00 77.00 -30.00 97 12 \w 32.00 109.00 1.00 18.00 -- 114.00 -95.00 150.00 77 13 \w 61.00 178.00 1.00 18.00 -- 114.00 15.00-180.00 117 14 \w 86.00 178.00 1.00 18.00 -- 114.00 30.00 60.00 92 15 \w -115.00 -14.00 1.00 4.50 -- -41.71 -57.00 -30.00 101 16 \w 18.00 98.00 1.00 4.50 -- 41.71-125.00 -30.00 80 17 \w 85.00 178.00 1.00 18.00 -- 114.00 61.00 -60.00 93 18 \w 81.00 178.00 1.00 18.00 -- 114.00 77.00 0.00 97 19 \w 88.00 178.00 1.00 18.00 -- 114.00 45.00 90.00 90 20 \w 32.00 109.00 1.00 18.00 -- 114.00 -95.00 60.00 77 21 \w -118.00 -86.00 1.00 4.50 -- -41.71-158.00 113.00 32 22 \w -118.00 -9.00 1.00 4.50 -- -41.71 -77.00-180.00 109'
_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      0.1835444000
_diffrn_orient_matrix_UB_12      0.0284689000
_diffrn_orient_matrix_UB_13      -0.0647394000
_diffrn_orient_matrix_UB_21      -0.2183340000
_diffrn_orient_matrix_UB_22      -0.0086323000
_diffrn_orient_matrix_UB_23      -0.0556500000
_diffrn_orient_matrix_UB_31      -0.0377855000
_diffrn_orient_matrix_UB_32      0.1877979000
_diffrn_orient_matrix_UB_33      0.0072542000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8677
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.843
_diffrn_reflns_theta_min         4.919
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    26.113
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06921
_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    2.553
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.726
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1644
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0617P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1602
_reflns_number_total             1644
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01370e3.cif
_cod_data_source_block           gdl10
_cod_depositor_comments
'Adding full bibliography for 7046551--7046554.cif.'
_cod_database_code               7046554
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C20 H20 N2 O2 Sn'
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;

A hydrogen was added at a calculated position on the phenol OH 

1. Twinned data refinement
 Scales: 0.83(2) 0.17(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4)
3.b Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_shelx_res_checksum              3858
_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 11.539
_oxdiff_exptl_absorpt_empirical_full_min 0.533