Bis(4-chloro-2-formylphenolato)nickel(II)
Li, Zongxiao; Zhang, Xinli; Pu, Xiaohua; Acta Crystallographica Section E 64 (2008) m215–; doi:10.1107/S1600536807056309

data_2217111
_publ_section_title
;
 Bis(4-chloro-2-formylphenolato)nickel(II)
;
_journal_coeditor_code           HK2368
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m215
_journal_paper_doi               10.1107/S1600536807056309
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C7 H4 Cl O2)2]'
_chemical_formula_moiety         'C14 H8 Cl2 Ni O4'
_chemical_formula_sum            'C14 H8 Cl2 Ni O4'
_chemical_formula_weight         369.81
_chemical_name_systematic
;
Bis(4-chloro-2-formylphenolato)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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.896(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.765(3)
_cell_length_b                   5.6921(14)
_cell_length_c                   7.8869(14)
_cell_measurement_reflns_used    1788
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.235
_cell_measurement_theta_min      2.59
_cell_volume                     706.1(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_publication_material  'SHELXTL (Sheldrick, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3455
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.762
_exptl_absorpt_correction_T_max  0.8164
_exptl_absorpt_correction_T_min  0.7195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0342
_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^+0.5565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                1056
_reflns_number_total             1250
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2368.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217111
_cod_database_fobs_code          2217111