Structural diversity of copper(I) ethylene complexes with 2,4-bis(2-pyridyl)pyrimidine directed by anions
Maekawa, Masahiko; Hayashi, Terumasa; Sugimoto, Kunihisa; Okubo, Takashi; Kuroda-Sowa, T.; Dalton Transactions  (2023) –; doi:10.1039/D3DT02618C

data_7714008
_publ_section_title
;
 Structural diversity of copper(I) ethylene complexes with
 2,4-bis(2-pyridyl)pyrimidine directed by anions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02618C
_journal_year                    2023
_chemical_formula_moiety         'C18 H18 Cu2 N5 O3, N O3'
_chemical_formula_sum            'C18 H18 Cu2 N6 O6'
_chemical_formula_weight         541.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-03-12
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-04 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                64.609(5)
_cell_angle_beta                 67.153(4)
_cell_angle_gamma                84.922(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3576(3)
_cell_length_b                   10.9852(6)
_cell_length_c                   11.9635(7)
_cell_measurement_reflns_used    7836
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      31.36
_cell_measurement_theta_min      2.98
_cell_volume                     1019.33(11)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19629
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.362
_diffrn_reflns_theta_min         2.994
_exptl_absorpt_coefficient_mu    2.137
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       plate
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0307P)^2^+0.2815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5130
_reflns_number_total             6011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02618c2.cif
_cod_data_source_block           2-cu-bpprd-c2h4-no3
_cod_original_cell_volume        1019.33(10)
_cod_database_code               7714008
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.675
_shelx_estimated_absorpt_t_min   0.567
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13)
;
_shelx_res_checksum              72722
_olex2_submission_special_instructions 'No special instructions were received'