<i>catena</i>-Poly[[[diaquacobalt(II)]bis(μ-1,3-di-4-pyridylpropane-κ^2^<i>N</i>:<i>N</i>')] bis(perchlorate) bis(1,3-di-4-pyridylpropane) bis(2-methyl-4-nitroaniline)]
Fu, Zhiyong; Chen, Yuan; Yi, Jianglong; Acta Crystallographica Section E 64 (2008) m1199–m1200; doi:10.1107/S1600536808026470

data_2219393
_publ_section_title
;<i>catena</i>-Poly[[[diaquacobalt(II)]bis(\m-1,3-di-4-pyridylpropane-\k^2^<i>N</i>:<i>N</i>')]
 bis(perchlorate) bis(1,3-di-4-pyridylpropane) bis(2-methyl-4-nitroaniline)]
;
_journal_coeditor_code           LH2679
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1199
_journal_page_last               m1200
_journal_paper_doi               10.1107/S1600536808026470
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Co (C13 H14 N2)2 (H2 O)2](Cl O4)2, 2C13 H14 N2, 2C7 H8 N2 O2'
_chemical_formula_moiety
'C26 H32 Co N4 O2 2+, 2(Cl O4 -), 2(C13 H14 N2), 2(C7 H8 N2 O2)'
_chemical_formula_sum            'C66 H76 Cl2 Co N12 O14'
_chemical_formula_weight         1391.22
_chemical_name_systematic
;
catena-Poly[[[diaquacobalt(II)]bis(\m-1,3-di-4-pyridylpropane-\k^2^N:N')]
bis(perchlorate) bis(1,3-di-4-pyridylpropane) bis(2-methyl-4-nitroaniline)]
;
_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                71.0112(7)
_cell_angle_beta                 82.4011(6)
_cell_angle_gamma                68.3933(7)
_cell_formula_units_Z            1
_cell_length_a                   10.9310(3)
_cell_length_b                   11.6505(5)
_cell_length_c                   15.2054(4)
_cell_measurement_reflns_used    5827
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.75
_cell_volume                     1702.22(10)
_computing_cell_refinement       'SAINT (Bruker, 1996)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction        'SAINT (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8612
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  20
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             729
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.310
_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     438
_refine_ls_number_reflns         5827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0658
_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^)+(0.0705P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                3438
_reflns_number_total             5827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2679.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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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               2219393
_cod_database_fobs_code          2219393