<i>trans</i>-Tetraaquabis[2-(4-chlorophenoxy)acetato-κ<i>O</i>^1^]nickel(II)
Ashurov, Jamshid; Ziyaev, Mavlonbek; Ibragimov, Bakhtiyar; Talipov, Samat; Acta Crystallographica Section E 68 (2012) m1464–; doi:10.1107/S1600536812045540

data_2237029
_publ_section_title
;
 <i>trans</i>-Tetraaquabis[2-(4-chlorophenoxy)acetato-\k<i>O</i>^1^]nickel(II)
;
_journal_coeditor_code           SU2512
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1464
_journal_paper_doi               10.1107/S1600536812045540
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C8 H6 Cl O3)2 (H2 O)4]'
_chemical_formula_moiety         'C16 H20 Cl2 Ni O10'
_chemical_formula_sum            'C16 H20 Cl2 Ni O10'
_chemical_formula_weight         501.93
_chemical_name_systematic
;
<i>trans</i>-Tetraaquabis[2-(4-chlorophenoxy)acetato-\k<i>O</i>^1^]nickel(II)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.226(3)
_cell_angle_beta                 90.088(4)
_cell_angle_gamma                96.796(4)
_cell_formula_units_Z            1
_cell_length_a                   4.894(3)
_cell_length_b                   5.769(4)
_cell_length_c                   18.369(9)
_cell_measurement_temperature    293(2)
_cell_volume                     510.8(5)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)  and PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4607
_diffrn_reflns_theta_full        75.89
_diffrn_reflns_theta_max         75.89
_diffrn_reflns_theta_min         4.85
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.779
_refine_diff_density_min         -1.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0986
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2453
_refine_ls_wR_factor_ref         0.2716
_reflns_number_gt                1759
_reflns_number_total             2059
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2512.cif
_cod_data_source_block           I
_cod_database_code               2237029
_cod_database_fobs_code          2237029