Di-μ-thiocyanato-κ^2^<i>S</i>:<i>N</i>;κ^2^<i>N</i>:<i>S</i>-bis{[<i>N</i>,<i>N</i>-dimethyl-<i>N</i>'-(2-pyridylmethylene-κ<i>N</i>)ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>']nickel(II)} bis(perchlorate)
Yun-Peng Diao; Acta Crystallographica Section E 63 (2007) m1453–m1454; doi:10.1107/S1600536807019149

data_2213436
_publ_section_title
;Di-\m-thiocyanato-\k^2^<i>S</i>:<i>N</i>;\k^2^<i>N</i>:<i>S</i>-bis{[<i>N</i>,<i>N</i>-dimethyl-<i>N</i>'-(2-pyridylmethylene-\k<i>N</i>)ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>']nickel(II)}
 bis(perchlorate)
;
_journal_coeditor_code           LH2325
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1453
_journal_page_last               m1454
_journal_paper_doi               10.1107/S1600536807019149
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni2 (N C S)2 (C10 H15 N3)2] (Cl O4)2'
_chemical_formula_moiety         'C22 H30 N8 Ni2 S2 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C22 H30 Cl2 N8 Ni2 O8 S2'
_chemical_formula_weight         786.96
_chemical_name_systematic
;
Di-\m-thiocyanato-\k^2^S:N;\k^2^N:S-bis{[N,N-dimethyl-N'-(2-pyridylmethylene-
\kN)ethane-1,2-diamine-\k^2^N,N']nickel(II)} bis(perchlorate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.442(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3480(10)
_cell_length_b                   24.834(3)
_cell_length_c                   10.1340(10)
_cell_measurement_reflns_used    2984
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.2
_cell_volume                     1580.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17206
_diffrn_reflns_theta_full        27.26
_diffrn_reflns_theta_max         27.26
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  0.8358
_exptl_absorpt_correction_T_min  0.8008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.003
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0779
_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^)+(0.1416P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2150
_reflns_number_gt                2366
_reflns_number_total             3293
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2325.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213436
_cod_database_fobs_code          2213436