Bis(2-pyridiniomethyleneaminoguanidinium) <i>trans</i>-tetraaquadichloronickel(II) dichloride tetrahydrate
Valdés-Martínez, Jesús; Alstrum-Acevedo, James H.; Toscano, Rubén A.; Espinosa-Pérez, Georgina; Helfrich, Brian A.; West, Douglas X.; Acta Crystallographica Section E 57 (2001) m137–m139; doi:10.1107/S1600536801003725

data_2200249
_publ_section_title
;
 Bis(2-pyridiniomethyleneaminoguanidinium)
 <i>trans</i>-tetraaquadichloronickel(II) dichloride tetrahydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m137
_journal_page_last               m139
_journal_paper_doi               10.1107/S1600536801003725
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '(C7 H11 N4)2 [Ni (H2 O)4 Cl2] Cl2, 4H2 O'
_chemical_formula_moiety         '2C7 H11 N4 1+, 2Cl 1-, Cl2 H8 Ni1 O4, 4H2 O'
_chemical_formula_sum            'C14 H38 Cl6 N10 Ni O8'
_chemical_formula_weight         745.95
_chemical_name_common
;
[2(Fopygu.2HCl)][trans-Ni(H2O)4Cl2]*4H2O
;
_chemical_name_systematic
;
Bis(2-pyridiniomethyleneaminoguanidinium)
trans-tetraaquadichloronickel(II)  dichloride tetrahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.698(4)
_cell_length_b                   7.1060(10)
_cell_length_c                   18.538(2)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      2.5
_cell_volume                     3208.0(8)
_computing_cell_refinement       'P4 Software'
_computing_data_collection       'P4 Software (Siemens, 1995)'
_computing_data_reduction        'P4 Software'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Siemens P4/PC'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .046
_diffrn_reflns_av_sigmaI/netI    .071
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4547
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.16
_exptl_absorpt_correction_T_max  .367
_exptl_absorpt_correction_T_min  .325
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .10
_refine_diff_density_max         .45
_refine_diff_density_min         -.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3656
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          .097
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .007
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0678P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .142
_reflns_number_gt                2222
_reflns_number_total             3656
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6010.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200249