Crystal structure of poly[[<i>trans</i>-diaquabis[μ~2~-<i>trans</i>-4,4'-(diazenediyl)dipyridine]nickel(II)] diiodide ethanol disolvate]
Perles, Josefina; Cortijo, Miguel; Herrero, Santiago; Acta Crystallographica Section E 70 (2014) m314–m315; doi:10.1107/S1600536814016158

data_2239825
_publ_section_title
;
 Crystal structure of
 poly[[<i>trans</i>-diaquabis[\m~2~-<i>trans</i>-4,4'-(diazenediyl)dipyridine]nickel(II)]
 diiodide ethanol disolvate]
;
_journal_coeditor_code           BX2463
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m314
_journal_page_last               m315
_journal_paper_doi               10.1107/S1600536814016158
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ni (C10 H8 N4)2 (H2 O)2] I2, 2C2 H6 O1'
_chemical_formula_moiety         'C20 H20 N8 Ni O2 2+, 2(I -), 2(C2 H6 O)'
_chemical_formula_sum            'C24 H32 I2 N8 Ni O4'
_chemical_formula_weight         809.09
_chemical_name_common            MC493_LT
_chemical_name_systematic
'Poly[[<i>trans</i>-diaquabis[\m~2~-<i>trans</i>-4,4'-(diazenediyl)dipyridine]nickel(II)] diiodide ethanol disolvate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.737(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6367(11)
_cell_length_b                   13.2598(16)
_cell_length_c                   13.4188(14)
_cell_measurement_reflns_used    3456
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      21.5898
_cell_measurement_theta_min      2.8568
_cell_volume                     1504.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       'single crystal'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19224
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    2.740
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            'clear orange--red'
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.855
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2741
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0416P)^2^+2.7231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                1948
_reflns_number_total             2741
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2463sup1.cif
_cod_data_source_block           I
_cod_database_code               2239825
_cod_database_fobs_code          2239825