Crystal structure of bis[(3,3'-dimethoxy-2,2'-1,3-propylene)dioxy-bis(nitrilomethylidyne)diphenolato]-bis(acetato-O1,O2)-bis(ethanol-O)trinickel(II) — ethanol — acetone (1:2:1.06), Ni3(C19H20N2O6)2(C2H5OH)2(C2H3O2)2 · 2C2H5OH · 1.06C3H6O
Xiong-Hou Gao; Xiu-Yan Dong; Li Li; Yin-Xia Sun; Wen-Kui Dong; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 138–; doi:

data_8103088
_publ_section_title
;
 Crystal structure of
 bis[(3,3'-dimethoxy-2,2'-1,3-propylene)dioxy-bis(nitrilomethylidyne)diphenolato]-bis(acetato-O1,O2)-bis(ethanol-O)trinickel(II)
 --- ethanol --- acetone (1:2:1.06), Ni3(C19H20N2O6)2(C2H5OH)2(C2H3O2)2
 &#x00B7; 2C2H5OH &#x00B7; 1.06C3H6O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              138
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety
'C46 H58 N4 Ni3 O18, 0.53(C6 H12 O2), 2(C2 H6 O)'
_chemical_formula_sum            'C53.19 H76.38 N4 Ni3 O21.06'
_chemical_formula_weight         1284.97
_space_group_IT_number           2
_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                70.175(3)
_cell_angle_beta                 71.716(2)
_cell_angle_gamma                85.930(3)
_cell_formula_units_Z            1
_cell_length_a                   11.5570(17)
_cell_length_b                   11.9129(17)
_cell_length_c                   12.136(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1491.3(4)
_computing_cell_refinement       'Bruker SMART(Siemens, 1996)'
_computing_data_collection       'Bruker SMART (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT (Siemens, 1996)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7797
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             676.4
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.478
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0285(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0420P)^2^+1.4057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                3970
_reflns_number_total             5262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3273.cff
_cod_data_source_block           080609c
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103088