Crystal structure of bis(2-((E)-((4-((E)-1-(ethoxyimino)ethyl)phenyl)imino)methyl)-5-methoxyphenolato-κ2 O,N)copper(II), C36H38CuN4O6
Zhao, Li; An, Qin-Qin; Zhao, Ji-Xing; Li, Peng-Peng; Wang, Fei; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 595–597; doi:10.1515/ncrs-2016-0358

data_8106614
_publ_section_title
;
 Crystal structure of
 bis(2-((E)-((4-((E)-1-(ethoxyimino)ethyl)phenyl)imino)methyl)-5-methoxyphenolato-\k2
 O,N)copper(II), C36H38CuN4O6
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              595
_journal_page_last               597
_journal_paper_doi               10.1515/ncrs-2016-0358
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C36 H38 Cu N4 O6'
_chemical_formula_sum            'C36 H38 Cu N4 O6'
_chemical_formula_weight         686.24
_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   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 101.990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7510(12)
_cell_length_b                   6.4718(7)
_cell_length_c                   24.254(2)
_cell_measurement_reflns_used    1938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.8320
_cell_measurement_theta_min      5.0040
_cell_volume                     1650.7(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
  1 omega   74.00  101.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 18

  2 omega  105.00  133.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 19

  3 omega   72.00  115.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 29

  4 omega   55.00   82.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -60.0000 18

  5 omega   41.00   68.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   30.0000 18

  6 omega   42.00   84.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   30.0000 28

  7 omega   46.00   91.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  120.0000 30

  8 omega  104.00  176.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  120.0000 48

  9 omega   42.00   69.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000    0.0000 18

 10 omega   37.00   92.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 37

 11 omega   37.00   91.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 36

 12 omega   46.00   97.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -180.0000 34

 13 omega   54.00  106.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -180.0000 35

 14 omega    8.00   51.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000  -30.0000 29

 15 omega  -12.00   79.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000   60.0000 61

 16 omega   39.00   67.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000  -60.0000 19

 17 omega  -30.00   19.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000  -60.0000 33

 18 omega  -10.00   74.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -30.0000 56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1107179000
_diffrn_orient_matrix_UB_12      0.0513832000
_diffrn_orient_matrix_UB_13      0.0493866000
_diffrn_orient_matrix_UB_21      -0.0909665000
_diffrn_orient_matrix_UB_22      0.1268438000
_diffrn_orient_matrix_UB_23      0.0281972000
_diffrn_orient_matrix_UB_31      -0.0299396000
_diffrn_orient_matrix_UB_32      -0.1948203000
_diffrn_orient_matrix_UB_33      0.0313762000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5453
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.023
_diffrn_reflns_theta_min         5.007
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_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     217
_refine_ls_number_reflns         3027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+1.9815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1621
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2429
_reflns_number_total             3027
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0358_suppl.cif
_cod_data_source_block           d_804
_cod_database_code               8106614
_reflns_odcompleteness_completeness 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_shelx_res_checksum              15838
_shelx_hkl_checksum              72464
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-08-25
_olex2_submission_special_instructions 'No special instructions were received'