Poly[tetra-<i>n</i>-butylammonium [(dimethyl sulfoxide-κ<i>O</i>)sesqui(μ~2~-terephthalato-κ^2^<i>O</i>:<i>O</i>')zincate(II)] 0.67-dimethyl sulfoxide 0.25-pyrazine solvate]
Yang, Shi-Yao; Du, Chao; Huang, Rong-Bin; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2788–m2788; doi:10.1107/S1600536807050672

data_2215939
_publ_section_title
;Poly[tetra-<i>n</i>-butylammonium [(dimethyl
 sulfoxide-\k<i>O</i>)sesqui(\m~2~-terephthalato-\k^2^<i>O</i>:<i>O</i>')zincate(II)]
 0.67-dimethyl sulfoxide 0.25-pyrazine solvate]
;
_journal_coeditor_code           HB2568
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2788
_journal_page_last               m2788
_journal_paper_doi               10.1107/S1600536807050672
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'(C16 H36 N) [Zn (C8 H4 O4)1.5 (C2 H6 O S)], 0.67C2 H6 O S, 0.25C4 H4 N2'
_chemical_formula_moiety
;
C16 H36 N +, C14 H12 O7 S1 Zn1 -, 0.67(C2 H6 O S) 0.25(C4 H4 N2)
;
_chemical_formula_sum            'C32.33 H53 N1.5 O7.67 S1.67 Zn'
_chemical_formula_weight         704.26
_chemical_name_systematic
;
Poly[tetra-<i>n</i>-butylammonium [(dimethyl sulfoxide-\kO)
sesqui(\m~2~-terephthalato-\k^2^<i>O</i>:<i>O</i>')zincate(II)]
0.67-dimethyl sulfoxide 0.25-pyrazine solvate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1722(5)
_cell_length_b                   24.8188(11)
_cell_length_c                   13.9443(6)
_cell_measurement_reflns_used    6737
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.2
_cell_volume                     3829.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'X-SEED (Barbour, 2001) and OLEX (Dolomanov <i>et al.</i>,  2003)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43211
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             1558
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         8752
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1092P)^2^+3.742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                7451
_reflns_number_total             8752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2568.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:

'_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/n'
_cod_original_formula_sum        'C32.33 H53 N1.50 O7.67 S1.67 Zn'
_cod_database_code               2215939
_cod_database_fobs_code          2215939