Crystal structure of bis(benzylamine-κ1 N)-bis((E)-2-methyl-3-phenylacrylato-κ1 O)copper(II), C34H36CuN2O4
Moon, Sunhwa; Shin, Jiehye; Ok, Kang Min; Do, Junghwan; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 327–329; doi:10.1515/ncrs-2022-0247

data_8107430
_publ_section_title
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 Crystal structure of bis(benzylamine-\k1
 N)-bis((E)-2-methyl-3-phenylacrylato-\k1 O)copper(II), C34H36CuN2O4
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              327
_journal_page_last               329
_journal_paper_doi               10.1515/ncrs-2022-0247
_journal_volume                  238
_journal_year                    2023
_chemical_formula_sum            'C34 H36 Cu N2 O4'
_chemical_formula_weight         600.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90.8310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.4951(2)
_cell_length_b                   5.62730(10)
_cell_length_c                   17.3541(2)
_cell_measurement_reflns_used    22089
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.310
_cell_measurement_theta_min      1.314
_cell_volume                     1513.04(4)
_computing_cell_refinement       'Bruker XSCANS [1]'
_computing_data_collection       'Bruker XSCANS [1]'
_computing_data_reduction        'Bruker SHELXTL [1]'
_computing_molecular_graphics    'DIAMOND 4.2.2 [4]'
_computing_publication_material  pubCIF
_computing_structure_refinement  'SHELXL-2018/3 [2, 3]'
_computing_structure_solution    'SHELXT 2018/2 [2, 3]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20976
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         1.775
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       rod
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.7934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0986
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2967
_reflns_number_total             3770
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0247_suppl.cif
_cod_data_source_block           l_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8107430
_shelx_estimated_absorpt_t_min   0.798
_shelx_estimated_absorpt_t_max   0.844
_shelx_res_checksum              55186
_shelx_hkl_checksum              4527
_publcif_funding_html
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