<i>catena</i>-Poly[piperazinium(2+) [tetraaquazinc(II)-μ-benzene-1,3,5-tricarboxylato-diaquacobalt(II)-μ-benzene-1,3,5-tricarboxylato] dihydrate]
Wei, Wen-Ying; Wang, Zhen; Han, Jin-Yu; Yin, Yan-Hua; Acta Crystallographica Section E 62 (2006) m2597–m2598; doi:10.1107/S1600536806032466

data_2210608
_publ_section_title
;<i>catena</i>-Poly[piperazinium(2+)
 [tetraaquazinc(II)-\m-benzene-1,3,5-tricarboxylato-diaquacobalt(II)-\m-benzene-1,3,5-tricarboxylato]
 dihydrate]
;
_journal_coeditor_code           GD2003
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2597
_journal_page_last               m2598
_journal_paper_doi               10.1107/S1600536806032466
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'(C4 H12 N2) [Zn Co (C9 H3 O6)2 (H2 O)6], 2H2 O'
_chemical_formula_moiety         'C4 H12 N2 2+, C18 H18 Co O18 Zn 2-, 2H2 O'
_chemical_formula_sum            'C22 H34 Co N2 O20 Zn'
_chemical_formula_weight         770.81
_chemical_name_systematic
;catena-poly[piperazinium(2+)
 [tetraaquazinc(II)-\m-benzene-1,3,5-tricarboxylato-
diaquacobalt(II)-\m-benzene-1,3,5-tricarboxylato]
 dihydrate]
;
_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
_cell_angle_alpha                110.675(5)
_cell_angle_beta                 91.429(6)
_cell_angle_gamma                102.538(6)
_cell_formula_units_Z            1
_cell_length_a                   7.189(3)
_cell_length_b                   10.588(4)
_cell_length_c                   10.593(4)
_cell_measurement_reflns_used    2201
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.36
_cell_volume                     731.8(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3672
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             397
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.769
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+1.1797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                2137
_reflns_number_total             2549
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd2003.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               2210608
_cod_database_fobs_code          2210608