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_7714009
_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 N4, 2(B F4)'
_chemical_formula_sum            'C18 H18 B2 Cu2 F8 N4'
_chemical_formula_weight         591.06
_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   difmap
_audit_creation_date             2023-03-11
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-04 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.055(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1296(4)
_cell_length_b                   12.9401(4)
_cell_length_c                   15.7337(7)
_cell_measurement_reflns_used    15116
_cell_measurement_temperature    97.15
_cell_measurement_theta_max      31.77
_cell_measurement_theta_min      3.17
_cell_volume                     2141.78(15)
_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      97.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31668
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.421
_diffrn_reflns_theta_min         2.791
_exptl_absorpt_coefficient_mu    2.070
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.280
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0279P)^2^+1.8088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5816
_reflns_number_total             6502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02618c2.cif
_cod_data_source_block           3-cu-bpprd-c2h4-bf4
_cod_database_code               7714009
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.820
_shelx_estimated_absorpt_t_min   0.576
_olex2_refinement_description
;
;
_shelx_res_checksum              50514
_olex2_submission_special_instructions 'No special instructions were received'