Structure determination of SnZrS~3~
Meetsma, A.; Wiegers, G. A.; de Boer, J. L.; Acta Crystallographica Section C 49 (1993) 2060–2062; doi:10.1107/S0108270193005888

data_2001131
_publ_contact_author
;
     Meetsma, Auke
     Department of Chemical Physics
     Groningen University
     Nijenborgh 4
     NL-9747 AG Groningen
     The Netherlands
;
_publ_section_title
;
 Structure determination of SnZrS~3~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2060
_journal_page_last               2062
_journal_paper_doi               10.1107/S0108270193005888
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'Sn Zr S3'
_chemical_formula_sum            'S3 Sn Zr'
_chemical_formula_weight         306.133
_chemical_name_systematic
;
 tinzirconiumtrisulfide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method
;
     spawned by the program PLATON with option: TABLE ACC
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1880(10)
_cell_length_b                   3.7170(10)
_cell_length_c                   13.8390(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295
_cell_measurement_theta_max      34.33
_cell_measurement_theta_min      32.90
_cell_volume                     472.63(14)
_computing_cell_refinement
;
     CAD-4 SET4 (de Boer & Duisenberg, 1984)
;
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1988)'
_computing_data_reduction        'EUCLID (Spek, 1982)'
_computing_molecular_graphics
;
     PLUTO92 (Meetsma, 1992; Motherwell & Clegg, 1978)
;
_computing_publication_material  'PLATON92 (Spek, 1992)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device
;
     CAD-4F Enraf-Nonius single crystal diffractometer
;
_diffrn_measurement_method       ' \w/2\q'
_diffrn_radiation_monochromator  'perpendicular mounted graphite'
_diffrn_radiation_source         'fine focus Philips Mo tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_number            3384
_diffrn_reflns_reduction_process
;The intensity data were corrected for the long term scale variation, for
 Lorentz and polarization effects, but not for absorption. Variance e (I) was
 calculated based on counting statistics and the term (P^2^I^2^), where P is
 the instability constant as derived from the excess variance in the reference
 reflections (McCandlish, Stout & Andrews, 1975).
;
_diffrn_reflns_theta_max         40.00
_diffrn_reflns_theta_min         1.4700
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.566
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.302
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          1.6
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.91
_refine_diff_density_min         -2.87
_refine_ls_goodness_of_fit_obs   2.190
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         1174
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.239E-1
_refine_ls_shift/esd_mean        0.155E-2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          1175
_reflns_number_total             1620
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            ab1082.cif
_cod_data_source_block           CP189
_cod_depositor_comments
;
 Removing duplicate lines from the aniso value loop.

 Antanas Vaitkus,
 2018-05-24

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'S3 Sn1 Zr1'
_cod_database_code               2001131