μ-Acetato-bis(μ-2-{[(3-chloro-2-hydroxypropyl)(2-pyridylmethyl)amino]methyl}phenolato)dinickel(II) chloride
Tiekink, Edward R. T.; Wardell, James L.; Fernandes, Christiane; Horn, Jr, Adolfo; Skakle, Janet M. S.; Acta Crystallographica Section E 66 (2010) m566–m567; doi:10.1107/S160053681001442X

data_2226036
_publ_section_title
;
 \m-Acetato-bis(\m-2-{[(3-chloro-2-hydroxypropyl)(2-pyridylmethyl)amino]methyl}phenolato)dinickel(II)
 chloride
;
_journal_coeditor_code           ZS2035
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m566
_journal_page_last               m567
_journal_paper_doi               10.1107/S160053681001442X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni2 (C16 H18 Cl N2 O2)2 (C2 H3 O2)] Cl'
_chemical_formula_moiety         'C34 H39 Cl2 N4 Ni2 O6 +, Cl -'
_chemical_formula_sum            'C34 H39 Cl3 N4 Ni2 O6'
_chemical_formula_weight         823.46
_chemical_name_systematic
;
\m-Acetato-bis(\m-2-{[(3-chloro-2-hydroxypropyl)(2-
pyridylmethyl)amino]methyl}phenolato)dinickel(II) chloride
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0992(6)
_cell_length_b                   18.0097(5)
_cell_length_c                   10.1288(3)
_cell_measurement_reflns_used    4394
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     3484.01(18)
_computing_cell_refinement
'<i>DENZO</i> (Otwinowski & Minor, 1997) and <i>COLLECT</i> (Hooft, 1998)'
_computing_data_collection       '<i>COLLECT</i> (Hooft, 1998)'
_computing_data_reduction
'<i>DENZO</i> (Otwinowski & Minor, 1997) and <i>COLLECT</i> (Hooft, 1998)'
_computing_molecular_graphics
'<i>ORTEP-3</i> (Farrugia, 1997) and <i>DIAMOND</i> (Brandenburg, 2006)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  '10 cm confocal mirrors'
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_av_sigmaI/netI    0.078
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25109
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2007)'
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.75
_refine_ls_abs_structure_details 'Flack (1983), 3653 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.012(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7859
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.049
_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^)+(0.0888P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.117
_refine_ls_wR_factor_ref         0.152
_reflns_number_gt                6149
_reflns_number_total             7859
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2035.cif
_cod_data_source_block           I
_cod_database_code               2226036
_cod_database_fobs_code          2226036