Diaquabis(<i>N</i>,<i>N</i>'-dibenzylethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) dichloride <i>N</i>,<i>N</i>-dimethylformamide solvate
Liu, Yu-Fen; Xia, Hai-Tao; Wang, Da-Qi; Gong, Xiao-Lin; Acta Crystallographica Section E 65 (2009) m1526–m1527; doi:10.1107/S1600536809046042

data_2224297
_publ_section_title
;Diaquabis(<i>N</i>,<i>N</i>'-dibenzylethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 dichloride <i>N</i>,<i>N</i>-dimethylformamide solvate
;
_journal_coeditor_code           HY2244
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1526
_journal_page_last               m1527
_journal_paper_doi               10.1107/S1600536809046042
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C16 H20 N2)2 (H2 O)2] Cl2, C3 H7 N O'
_chemical_formula_moiety         'C32 H44 N4 Ni O2 2+, 2(Cl -), C3 H7 N O'
_chemical_formula_sum            'C35 H51 Cl2 N5 Ni O3'
_chemical_formula_weight         719.42
_chemical_name_systematic
;
Diaquabis(<i>N</i>,<i>N</i>'-dibenzylethane-1,2-diamine-
\k^2^<i>N</i>,<i>N</i>')nickel(II) dichloride
<i>N</i>,<i>N</i>-dimethylformamide solvate
;
_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                104.769(2)
_cell_angle_beta                 95.3680(10)
_cell_angle_gamma                111.399(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8980(10)
_cell_length_b                   12.5880(10)
_cell_length_c                   14.872(2)
_cell_measurement_reflns_used    3426
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.914
_cell_measurement_theta_min      2.382
_cell_volume                     1961.8(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD'
_diffrn_measurement_method       '\f and \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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10138
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.7997
_exptl_absorpt_correction_T_min  0.7666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.745
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0878P)^2^+5.0932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.2010
_reflns_number_gt                4690
_reflns_number_total             6781
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2244.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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1961.8(3)
_cod_database_code               2224297
_cod_database_fobs_code          2224297