Poly[dimethylammonium [bis(dimethylamine)tri-μ~4~-terephthalato-sodium(I)dizinc(II)]]
Li-Na Zhu; Shan Gao; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2987–m2988; doi:10.1107/S1600536807056243

data_2216297
_publ_section_title
;
 Poly[dimethylammonium
 [bis(dimethylamine)tri-\m~4~-terephthalato-sodium(I)dizinc(II)]]
;
_journal_coeditor_code           BT2587
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2987
_journal_page_last               m2988
_journal_paper_doi               10.1107/S1600536807056243
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C2 H8 N) [Na Zn2 (C8 H4 O4)3 (C2 H7 N)2]'
_chemical_formula_moiety         'C2 H8 N +, C28 H26 N2 Na O12 Zn2 -'
_chemical_formula_sum            'C30 H34 N3 Na O12 Zn2'
_chemical_formula_weight         782.33
_chemical_name_systematic
;
Poly[dimethylammonium
[bis(dimethylamine)tri-\m~4~-terephthalato-sodium(I)dizinc(II)]]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.8010(10)
_cell_angle_beta                 100.4980(10)
_cell_angle_gamma                109.2570(10)
_cell_formula_units_Z            1
_cell_length_a                   9.7893(4)
_cell_length_b                   10.3641(4)
_cell_length_c                   10.6649(4)
_cell_measurement_reflns_used    8042
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     889.29(6)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics
'X-Seed (Barbour, 2001); 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      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w-scans
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8744
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.520
_refine_diff_density_min         -0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0891P)^2^+0.6910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                3743
_reflns_number_total             4032
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2587.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2216297
_cod_database_fobs_code          2216297