<i>catena</i>-Poly[piperazinium di-μ-sulfido-gallium]
Vaqueiro, Paz; Romero, M. Lucia; Acta Crystallographica Section E 63 (2007) m1700–m1700; doi:10.1107/S1600536807023598

data_2213803
_publ_section_title
;
 <i>catena</i>-Poly[piperazinium di-\m-sulfido-gallium]
;
_journal_coeditor_code           HB2412
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1700
_journal_page_last               m1700
_journal_paper_doi               10.1107/S1600536807023598
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C4 H11 N2) [Ga S2]'
_chemical_formula_moiety         'C4 H11 N2 +, Ga S2 -'
_chemical_formula_sum            'C4 H11 Ga N2 S2'
_chemical_formula_weight         221.00
_chemical_name_common
;
Piperazinium gallium sulfide
;
_chemical_name_systematic
;
<i>catena</i>-Poly[piperazinium di-\m-sulfido-gallium]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.51
_cell_angle_alpha                90
_cell_angle_beta                 104.827(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0798(5)
_cell_length_b                   16.2655(13)
_cell_length_c                   8.3611(8)
_cell_measurement_reflns_used    2182
_cell_measurement_temperature    298
_cell_measurement_theta_max      31.45
_cell_measurement_theta_min      2.81
_cell_volume                     799.31(12)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker-Nonius APEX-2 CCD area-detector diffractometer
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11588
_diffrn_reflns_theta_full        31.489
_diffrn_reflns_theta_max         31.489
_diffrn_reflns_theta_min         2.814
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.881
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0362
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.001383
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince,
1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.32 -1.15 1.10 -0.477
[Prince, E. (1982). <i>Mathematical Techniques in Crystallography and
Materials Science</i>. New York: Springer-Verlag.
Watkin, D. (1994). <i>Acta Cryst.</i> A<b>50</b>, 411--437.]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0278
_refine_ls_wR_factor_gt          0.0256
_refine_ls_wR_factor_ref         0.0256
_reflns_number_gt                1772
_reflns_number_total             2644
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            hb2412.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C4 H11 Ga1 N2 S2'
_cod_database_code               2213803
_cod_database_fobs_code          2213803