Tetracyanometalates of Ni, Pd, and Pt with Cyclic Diquaternary Cations of 2,2'-Bipyridine and 1,10-Phenanthroline. A Vibrational, Crystallographic, and Theoretical Study of Intermolecular Weak Interactions
Pablo Vitoria; Javier I. Beitia; Juan Manuel Gutiérrez-Zorrilla; Emilio R. Sáiz; Antonio Luque; Maite Insausti; José J. Blanco; Inorganic Chemistry 41 (2002) 4396–4404; doi:10.1021/ic0200287

data_4318377
_publ_contact_author
;
  'Juan Manuel Gutierrez-Zorrilla.
  Departamento de Quimica Inorganica. Facultad de Ciencias
  Universidad del Pais Vasco,  Apdo. 644, E-48080 Bilbao, Spain
;
_publ_contact_author_email       qipguloj@lg.ehu.es
_publ_contact_author_fax         '+34-944 648 500'
_publ_contact_author_phone       '+34-946 015 522'
_publ_section_title
;
 Tetracyanometalates of Ni, Pd, and Pt with Cyclic Diquaternary Cations of
 2,2'-Bipyridine and 1,10-Phenanthroline. A Vibrational, Crystallographic,
 and Theoretical Study of Intermolecular Weak Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4396
_journal_page_last               4404
_journal_paper_doi               10.1021/ic0200287
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        'aqueous synthesis'
_chemical_formula_moiety         'C12 H12 N2, C4 N4 Ni, 2(H2 O)'
_chemical_formula_sum            'C16 H16 N6 Ni O2'
_chemical_formula_weight         383.04
_chemical_name_systematic
;
6,7-dihydrodipyrido(1,2-a:2',1'-c)pyrazinium tetracyanonickelate(ii) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 102.39(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2231(12)
_cell_length_b                   15.689(2)
_cell_length_c                   12.161(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      9.3
_cell_volume                     1718.7(7)
_computing_data_reduction        'XRAY-76 (Stewart, 1976)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'XRAY-76 (Stewart, 1976)'
_computing_structure_solution    'DIRDIF-92 (Beurskens, 1992)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Enraf Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\w/2\q mode'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5009
_diffrn_reflns_reduction_process
;
  ?
;
_diffrn_reflns_theta_max         30.23
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        8
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  1.064
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      1.48(1)
_exptl_crystal_density_meas_temp 295
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.4
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.31
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3143
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      ?
_refine_ls_wR_factor_gt          0.052
_refine_ls_wR_factor_ref         0.077
_reflns_number_gt                3143
_reflns_number_total             5009
_reflns_threshold_expression     'I> 3 \s(I)'
_cod_data_source_file            ic0200287_1.cif
_cod_data_source_block           comp1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H16 N6 O2 Ni1'
_cod_database_code               4318377