Poly[1,4-bis(4-pyridylmethyl)piperazinediium [[tetraaquacobaltate(II)]-μ-pyromellitato-κ^2^<i>O</i>^1^:<i>O</i>^4^] dihydrate]
Sposato, Laura K.; LaDuca, Robert L.; Acta Crystallographica Section E 65 (2009) m1709–; doi:10.1107/S1600536809051101

data_2224307
_publ_section_title
;
 Poly[1,4-bis(4-pyridylmethyl)piperazinediium
 [[tetraaquacobaltate(II)]-\m-pyromellitato-\k^2^<i>O</i>^1^:<i>O</i>^4^]
 dihydrate]
;
_journal_coeditor_code           HY2258
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1709
_journal_paper_doi               10.1107/S1600536809051101
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'(C16 H22 N4) [Co (C10 H2 O8) (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C16 H22 N4 2+, C10 H10 Co O12 2-, 2(H2 O)'
_chemical_formula_sum            'C26 H36 Co N4 O14'
_chemical_formula_weight         687.52
_chemical_name_systematic
;
Poly[1,4-bis(4-pyridylmethyl)piperazinediium
[[tetraaquacobaltate(II)]-\m-pyromellitato-\k^2^O^1^:O^4^] 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.733(3)
_cell_angle_beta                 75.168(3)
_cell_angle_gamma                83.359(3)
_cell_formula_units_Z            1
_cell_length_a                   7.278(2)
_cell_length_b                   9.752(3)
_cell_length_c                   11.257(3)
_cell_measurement_reflns_used    11370
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.02
_cell_volume                     709.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2007)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11370
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.9334
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             359
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.908
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2908
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0503
_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^)+(0.1134P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                2511
_reflns_number_total             2908
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2258.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_original_cell_volume        709.5(3)
_cod_database_code               2224307
_cod_database_fobs_code          2224307