Crystal structure of diacetato-κ1O-diethanol-κ1O-bis(μ2-2-(((2-hydroxyethyl)imino)methyl)-5-methoxyphenolato-κ4 O,N,O′:O′′)dinickel(II), C28H42Ni2N2O12
Yuan, Ge; Dengwu, Wang; Xiaoping, Huo; Liguo, Yang; Cuihong, Zhang; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1167–1168; doi:10.1515/ncrs-2020-0230

data_8105410
_publ_section_title
;
 Crystal structure of
 diacetato-\k1O-diethanol-\k1O-bis(\m2-2-(((2-hydroxyethyl)imino)methyl)-5-methoxyphenolato-\k4
 O,N,O&#x2032;:O&#x2032;&#x2032;)dinickel(II), C28H42Ni2N2O12
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1167
_journal_page_last               1168
_journal_paper_doi               10.1515/ncrs-2020-0230
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C18 H26 N4 Ni O4'
_chemical_formula_sum            'C18 H26 N4 Ni O4'
_chemical_formula_weight         421.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.46(3)
_cell_angle_beta                 96.24(3)
_cell_angle_gamma                93.25(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7547(16)
_cell_length_b                   7.8666(16)
_cell_length_c                   8.2798(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    310
_cell_measurement_theta_max      14
_cell_measurement_theta_min      3.5
_cell_volume                     501.24(18)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      310.0
_diffrn_measured_fraction_theta_full 0.9769
_diffrn_measured_fraction_theta_max 0.9770
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0105
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2365
_diffrn_reflns_theta_full        24.9970
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.9402
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.3950
_exptl_crystal_description       block
_exptl_crystal_F_000             222.4425
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.2883
_refine_diff_density_min         -0.2119
_refine_diff_density_rms         0.0466
_refine_ls_d_res_high            0.8410
_refine_ls_d_res_low             8.2299
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0643
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1738
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.0636
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.1245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1688
_reflns_number_total             1738
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            suppl_ncrs-2020-0230_suppl.cif
_cod_data_source_block           QJ0679
_cod_database_code               8105410
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Ni1, O2
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.00025
 Ni1, N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Me refined with riding coordinates:
 C1(H1a,H1b,H1c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'