(<i>N</i>-2-Aminophényl-5-méthylpyrazolylacétamide)nickel(II) dimethanole dichlorure
Sbai, S.; Regragui, R.; Essassi, E., M.; Kenz, A.; Pierrot, M.; Acta Crystallographica Section E 60 (2004) m250–m252; doi:10.1107/S1600536803027740

data_2203286
_publ_section_title
;
 (<i>N</i>-2-Aminoph\'enyl-5-m\'ethylpyrazolylac\'etamide)nickel(II)
 dimethanole dichlorure
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m250
_journal_page_last               m252
_journal_paper_doi               10.1107/S1600536803027740
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ni (C12 H14 N4 O)2 (C H3 O)2] Cl2'
_chemical_formula_moiety         'C26 H34 N8 Ni O4 2+, 2Cl 1-'
_chemical_formula_sum            'C26 H34 Cl2 N8 Ni O4'
_chemical_formula_weight         648.22
_chemical_name_systematic        ?
_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
_cell_angle_alpha                75.810(5)
_cell_angle_beta                 69.703(7)
_cell_angle_gamma                77.549(7)
_cell_formula_units_Z            1
_cell_length_a                   8.2631(7)
_cell_length_b                   9.7100(10)
_cell_length_c                   10.9570(10)
_cell_measurement_reflns_used    5545
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2
_cell_volume                     791.10(13)
_computing_cell_refinement       'Please provide'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f
_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  0.029
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5545
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.7
_diffrn_reflns_theta_min         4.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       box
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.7809P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                2530
_reflns_number_total             2840
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6108.cif
_cod_data_source_block           I
_cod_original_cell_volume        791.09(14)
_cod_database_code               2203286
_cod_database_fobs_code          2203286