Tris(ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) diiodide
Brewer, Greg; Butcher, Ray J.; Jasinski, Jerry P.; Acta Crystallographica Section E 66 (2010) m103–m104; doi:10.1107/S1600536809054580

data_2224730
_publ_section_title
;
 Tris(ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')nickel(II) diiodide
;
_journal_coeditor_code           PB2013
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m103
_journal_page_last               m104
_journal_paper_doi               10.1107/S1600536809054580
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C2 H8 N2)3] I2'
_chemical_formula_moiety         'C6 H24 N6 Ni 2+, 2(I -)'
_chemical_formula_sum            'C6 H24 I2 N6 Ni'
_chemical_formula_weight         492.82
_chemical_name_systematic
;
Tris(ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')nickel(II) diiodide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.7502(6)
_cell_length_b                   13.4881(4)
_cell_length_c                   15.9624(7)
_cell_measurement_reflns_used    8584
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.4384
_cell_measurement_theta_min      4.5798
_cell_volume                     3175.8(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_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      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Mo'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19070
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.52
_diffrn_reflns_theta_min         4.59
_exptl_absorpt_coefficient_mu    5.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         5271
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                2835
_reflns_number_total             5271
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pb2013.cif
_cod_data_source_block           I
_cod_database_code               2224730
_cod_database_fobs_code          2224730