<i>catena</i>-Poly[[[diaquabis[1,2-bis(pyridin-4-yl)diazene]copper(II)]-μ-1,2-bis(pyridin-4-yl)diazene] bis(perchlorate)]
Ballestero-Martínez, Ernesto; Campos-Fernández, Cristian Saul; Soto-Tellini, Victor Hugo; Gonzalez-Montiel, Simplicio; Martínez-Otero, Diego; Acta Crystallographica Section E 69 (2013) m317–m318; doi:10.1107/S1600536813012269

data_2237808
_publ_section_title
;
 <i>catena</i>-Poly[[[diaquabis[1,2-bis(pyridin-4-yl)diazene]copper(II)]-\m-1,2-bis(pyridin-4-yl)diazene]
 bis(perchlorate)]
;
_journal_coeditor_code           FB2274
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m317
_journal_page_last               m318
_journal_paper_doi               10.1107/S1600536813012269
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C10 H8 N4)3 (H2 O)2] (Cl O4)2'
_chemical_formula_moiety         'C30 H2 Cu1 N12 O2 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C30 H28 Cl2 Cu N12 O10'
_chemical_formula_weight         851.29
_chemical_name_systematic
'<i>catena</i>-Poly[[[diaquabis[1,2-bis(pyridin-4-yl)diazene]copper(II)]-\m-1,2-bis(pyridin-4-yl)diazene] bis(perchlorate)]'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.629(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.5028(6)
_cell_length_b                   9.5882(4)
_cell_length_c                   18.7797(6)
_cell_measurement_reflns_used    10880
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.3143
_cell_measurement_theta_min      3.1210
_cell_volume                     3667.1(2)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
and <i>DIAMOND</i> (Brandenburg, 2010).
;
_computing_publication_material
;
<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)
and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27735
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[<i>CrysAlis PRO</i> (Oxford Diffraction, 2009) and
Clark & Reid (1995)]
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.3833
_exptl_crystal_size_mid          0.3653
_exptl_crystal_size_min          0.2907
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.67
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    57
_refine_ls_number_parameters     373
_refine_ls_number_reflns         3738
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.0439
_refine_ls_shift/su_mean         0.0082
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                2902
_reflns_number_total             3738
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fb2274.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C30 H28 Cl2 Cu1 N12 O10'
_cod_database_code               2237808
_cod_database_fobs_code          2237808