{2-[2-(Ethylamino)ethyliminomethyl]phenol}{2-[2-(ethylamino)ethyliminomethyl]phenolato}nickel(II) perchlorate
Zhong-Lu You; Jing-Yun Chi; Acta Crystallographica Section E 62 (2006) m1498–m1500; doi:10.1107/S1600536806017302

data_2209585
_publ_section_title
;{2-[2-(Ethylamino)ethyliminomethyl]phenol}{2-[2-(ethylamino)ethyliminomethyl]phenolato}nickel(II)
 perchlorate
;
_journal_coeditor_code           LH2064
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1498
_journal_page_last               m1500
_journal_paper_doi               10.1107/S1600536806017302
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C11 H15 N2 O1) (C11 H16 N2 O1)] Cl O4'
_chemical_formula_moiety         'C22 H31 N4 Ni O2 + , Cl O4 -'
_chemical_formula_sum            'C22 H31 Cl N4 Ni O6'
_chemical_formula_weight         541.67
_chemical_name_systematic
;
Bis{2-[2-(ethylamino)ethyliminomethyl]phenolato}nickel(II) perchlorate
;
_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           SHELXL97
_cell_angle_alpha                100.24(2)
_cell_angle_beta                 106.14(2)
_cell_angle_gamma                98.45(2)
_cell_formula_units_Z            4
_cell_length_a                   13.813(2)
_cell_length_b                   13.850(2)
_cell_length_c                   13.979(2)
_cell_measurement_reflns_used    3297
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.4
_cell_volume                     2472.9(7)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19417
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.9121
_exptl_absorpt_correction_T_min  0.7995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.623
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         9586
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0574
_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^)+(0.076P)^2^+0.0425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                6741
_reflns_number_total             9586
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2064.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_database_code               2209585
_cod_database_fobs_code          2209585