Poly[propane-1,2-diammonium [(μ~4~-benzene-1,2,4,5-tetracarboxylato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''')zinc(II)] tetrahydrate]
Rafizadeh, Masoud; Amani, Vahid; Zahiri, Sanaz; Acta Crystallographica Section E 63 (2007) m1938–m1939; doi:10.1107/S1600536807028905

data_2214417
_publ_section_title
;Poly[propane-1,2-diammonium
 [(\m~4~-benzene-1,2,4,5-tetracarboxylato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''')zinc(II)]
 tetrahydrate]
;
_journal_coeditor_code           WM2117
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1938
_journal_page_last               m1939
_journal_paper_doi               10.1107/S1600536807028905
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C10 H2 O8) (C3 H12 N2)], 4H2 O'
_chemical_formula_moiety         'C3 H12 N2 2+, C10 H2 O8 Zn 2-, 4(H2 O)'
_chemical_formula_sum            'C13 H22 N2 O12 Zn'
_chemical_formula_weight         463.70
_chemical_name_systematic
;
Poly[propane-1,2-diammonium
[(\m~4~-benzene-1,2,4,5-tetracarboxylato-\k^4^O:O':O'':O''')zinc(II)]
tetrahydrate]
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4116(5)
_cell_length_b                   13.2967(7)
_cell_length_c                   14.9365(7)
_cell_measurement_reflns_used    8669
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.69
_cell_measurement_theta_min      2.75
_cell_volume                     1850.92(16)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       \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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20525
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.620
_refine_diff_density_min         -0.938
_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     262
_refine_ls_number_reflns         4454
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+2.3619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                4001
_reflns_number_total             4454
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2117.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/c'
_cod_database_code               2214417
_cod_database_fobs_code          2214417