<i>cis</i>-Aquabis(2,4-dichloro-6-formylphenolato-κ^2^<i>O</i>,<i>O</i>')(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)nickel(II)
Chen, Fa-Yun; Zhang, Shu-Hua; Ge, Chen-Min; Acta Crystallographica Section E 64 (2008) m1068–; doi:10.1107/S1600536808022939

data_2219084
_publ_section_title
<i>cis</i>-Aquabis(2,4-dichloro-6-formylphenolato-\k^2^<i>O</i>,<i>O</i>')(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)nickel(II)
_journal_coeditor_code           LH2644
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1068
_journal_paper_doi               10.1107/S1600536808022939
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C7 H3 Cl2 O2)2 (C3 H7 N1 O1) (H2 O1)]'
_chemical_formula_moiety         'C17 H15 Cl4 N Ni O6'
_chemical_formula_sum            'C17 H15 Cl4 N Ni O6'
_chemical_formula_weight         529.81
_chemical_name_systematic
;
cis-Aquabis(2,4-dichloro-6-formylphenolato-\k^2^O,O')(N,N-dimethylformamide-
\kO)nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.404(2)
_cell_length_b                   9.6130(19)
_cell_length_c                   22.161(4)
_cell_measurement_reflns_used    3969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.8
_cell_volume                     2214.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10765
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.84
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  0.6417
_exptl_absorpt_correction_T_min  0.5548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0455P)^2^+2.189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                3010
_reflns_number_total             3969
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2644.cif
_cod_data_source_block           I
_cod_original_cell_volume        2214.4(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219084
_cod_database_fobs_code          2219084