Novel Sandwich Coordination Polymers Composed of Cobalt(II), 1,2,4,5-Benzenetetracarboxylato Ligands, and Homopiperazonium Cations
Cheng, Deping; Khan, Masood A.; Houser, Robert P.; Crystal Growth & Design 2 (2002) 415–; doi:10.1021/cg025547z

data_4505826
_publ_section_title
;
 Novel Sandwich Coordination Polymers Composed of Cobalt(II),
 1,2,4,5-Benzenetetracarboxylato Ligands, and Homopiperazonium Cations
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              415
_journal_paper_doi               10.1021/cg025547z
_journal_volume                  2
_journal_year                    2002
_chemical_formula_sum            'C15 H28 Co N2 O14'
_chemical_formula_weight         519.32
_chemical_name_systematic
; 
 ? 
;
_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                60.304(12)
_cell_angle_beta                 73.687(12)
_cell_angle_gamma                84.311(14)
_cell_formula_units_Z            2
_cell_length_a                   9.7755(17)
_cell_length_b                   11.208(3)
_cell_length_c                   11.224(2)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.60
_cell_measurement_theta_min      4.36
_cell_volume                     1024.0(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0994
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3842
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        3.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.9643
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         3360
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+0.2391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                2822
_reflns_number_total             3360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg025547z_s2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
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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        1024.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505826