<i>catena</i>-Poly[piperazinium [diaquacobalt(II)-μ-benzene-1,3,5-tricaboxylato-tetraaquacobalt(II)-μ-benzene-1,3,5-tricaboxylato] dihydrate]
Wei, Wenying; Dong, Yang; Han, Jinyu; Chang, Heying; Acta Crystallographica Section E 62 (2006) m26–m27; doi:10.1107/S160053680503970X

data_2207744
_publ_section_title
;<i>catena</i>-Poly[piperazinium
 [diaquacobalt(II)-\m-benzene-1,3,5-tricaboxylato-tetraaquacobalt(II)-\m-benzene-1,3,5-tricaboxylato]
 dihydrate]
;
_journal_coeditor_code           CI6711
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m26
_journal_page_last               m27
_journal_paper_doi               10.1107/S160053680503970X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'(C4 H12 N2) [Co2 (C9 H3 O6)2 (H2 O)6] , 2H2 O'
_chemical_formula_moiety         'C4 H12 N2 2+ , C18 H18 Co2 O18 2- , 2H2 O'
_chemical_formula_sum            'C22 H34 Co2 N2 O20'
_chemical_formula_weight         764.38
_chemical_name_systematic
;catena-Poly[piperazinium
[diaquacobalt(II)-\m-benzene-1,3,5-tricaboxylato-tetraaquacobalt(II)-\m-benzene-
1,3,5-tricaboxylato]
 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                110.753(2)
_cell_angle_beta                 102.521(2)
_cell_angle_gamma                91.351(2)
_cell_formula_units_Z            1
_cell_length_a                   7.1443(11)
_cell_length_b                   10.5308(16)
_cell_length_c                   10.5385(16)
_cell_measurement_reflns_used    1224
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.08
_cell_volume                     719.40(19)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3896
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pale-red
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.559
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0626P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                1957
_reflns_number_total             2503
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6711.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               2207744
_cod_database_fobs_code          2207744