Crystal structure of bis(acetato-κ1 O)-bis(1-(pyridin-2-yl)ethan-1-one oxime-κ2 N,N′)zinc(II), C18H22N4O6Zn
Zuo, Jian; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 1067–1068; doi:10.1515/ncrs-2018-0175

data_8106401
_publ_section_title
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 Crystal structure of bis(acetato-\k1 O)-bis(1-(pyridin-2-yl)ethan-1-one
 oxime-\k2 N,N&#x2032;)zinc(II), C18H22N4O6Zn
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_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1067
_journal_page_last               1068
_journal_paper_doi               10.1515/ncrs-2018-0175
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C18 H22 N4 O6 Zn'
_chemical_formula_sum            'C18 H22 N4 O6 Zn'
_chemical_formula_weight         455.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 128.569(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9422(18)
_cell_length_b                   16.904(3)
_cell_length_c                   15.5509(19)
_cell_measurement_reflns_used    2990
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.614
_cell_measurement_theta_min      2.410
_cell_volume                     2043.4(6)
_computing_cell_refinement       'Bruker SAINT[1]'
_computing_data_collection       'Bruker APEX2[1]'
_computing_data_reduction        'Bruker SAINT[1]'
_computing_molecular_graphics    'SHELXTL-2014/7 (Sheldrick, 2014)[2,3]'
_computing_publication_material  'SHELXTL-2014/7 (Sheldrick, 2014)[2,3]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)[2,3]'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)[2,3]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11215
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.620
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SMART APEX2, Bruker AXS Inc., Version 1.22
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.360
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.4645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0663
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2844
_reflns_number_total             4165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0175_suppl.cif
_cod_data_source_block           123
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106401
_shelx_res_checksum              51994
_shelx_hkl_checksum              41829
_publcif_funding_html
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