Bis[1-(<i>p</i>-chlorophenyl)-5-isopropylbiguanide-κ^2^<i>N</i>^2^,<i>N</i>^4^]nickel(II) dichloride dimethylformamide solvate
F. Bentefrit; P. Lemoine; D. Nguyen-Huy; G. Morgant; B. Viossat; Acta Crystallographica Section C 59 (2003) m331–m333; doi:10.1107/S0108270103013519

data_2013415
_publ_section_title
;Bis[1-(<i>p</i>-chlorophenyl)-5-isopropylbiguanide-\k^2^<i>N</i>^2^,<i>N</i>^4^]nickel(II)
 dichloride dimethylformamide solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m331
_journal_page_last               m333
_journal_paper_doi               10.1107/S0108270103013519
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ni (C11 H16 Cl1 N5)2] Cl2, C3 H7 N O'
_chemical_formula_moiety         'C22 H32 Cl2 N10 Ni 2+, 2Cl 1-, C3 H7 N O'
_chemical_formula_sum            'C25 H39 Cl4 N11 Ni O'
_chemical_formula_weight         710.18
_chemical_name_systematic
;
Bis[1-(p-chlorophenyl)-5-isopropylbiguanide]
nickel(II) dichloride dimethylformamide solvate.
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.824(5)
_cell_length_b                   24.120(10)
_cell_length_c                   13.180(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.12
_cell_measurement_theta_min      6.95
_cell_volume                     3426(2)
_computing_cell_refinement       'CAD-4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD-4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w - 2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11970
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
'multi-scan (SADABS; Sheldrick, 1996; Blessing, 1995)'
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      1.38
_exptl_crystal_density_method    'flotation (CHCl~3~ / CH~2~Cl~2~)'
_exptl_crystal_description       parallelepipedic
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.690
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6000
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0724P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                3270
_reflns_number_total             6000
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn1020.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2013415
_cod_database_fobs_code          2013415