A layered tin(II) phosphonate, [Sn(C~6~H~5~O~3~P)]~<i>n~</i>
Lansky, David E.; Zavalij, Peter Y.; Oliver, Scott R. J.; Acta Crystallographica Section C 57 (2001) 1051–1052; doi:10.1107/S0108270101010034

data_2012177
_publ_section_title
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 A layered tin(II) phosphonate, [Sn(C~6~H~5~O~3~P)]~<i>n~</i>
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1051
_journal_page_last               1052
_journal_paper_doi               10.1107/S0108270101010034
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C6 H5 O3 P Sn'
_chemical_formula_structural     '[Sn (C6 H5 O3 P)]'
_chemical_formula_sum            'C6 H5 O3 P Sn'
_chemical_formula_weight         274.76
_chemical_name_common            'Tin Phenyl Phosphonate'
_chemical_name_systematic        'Tin(II) Phenyl Phosphonate'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 106.4180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8149(3)
_cell_length_b                   24.6603(15)
_cell_length_c                   6.9111(4)
_cell_measurement_reflns_used    4836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.7
_cell_measurement_theta_min      6.6
_cell_volume                     787.14(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .948
_diffrn_measured_fraction_theta_max .948
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .038
_diffrn_reflns_av_sigmaI/netI    .038
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6264
_diffrn_reflns_theta_full        31.61
_diffrn_reflns_theta_max         31.61
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        .07
_exptl_absorpt_coefficient_mu    3.399
_exptl_absorpt_correction_T_max  .934
_exptl_absorpt_correction_T_min  .729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .07
_exptl_crystal_size_min          .02
_refine_diff_density_max         1.23
_refine_diff_density_min         -.81
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .50(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2295
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          .031
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)+(0.0362P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .066
_reflns_number_gt                2165
_reflns_number_total             2295
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1323.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2012177
_cod_database_fobs_code          2012177