Two novel copper(II) salamo-based complexes: Syntheses, X-ray crystal structures, spectroscopic properties and Hirshfeld surfaces analyses
Yu, Meng; Zhang, Yu; Pan, Ying-Qi; Wang, Li; Inorganica Chimica Acta 509 (2020) 119701–; doi:10.1016/j.ica.2020.119701

data_1564467
_publ_section_title
;
 Two novel copper(II) salamo-based complexes: Syntheses, X-ray crystal
 structures, spectroscopic properties and Hirshfeld surfaces analyses
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119701
_journal_paper_doi               10.1016/j.ica.2020.119701
_journal_volume                  509
_journal_year                    2020
_chemical_formula_moiety         'C24 H28 Cu N6 O10'
_chemical_formula_sum            'C24 H28 Cu N6 O10'
_chemical_formula_weight         624.06
_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
_cell_angle_alpha                69.737(14)
_cell_angle_beta                 81.10
_cell_angle_gamma                81.06
_cell_formula_units_Z            1
_cell_length_a                   4.0753(15)
_cell_length_b                   13.119(3)
_cell_length_c                   13.178(3)
_cell_measurement_reflns_used    2361
_cell_measurement_temperature    297
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     649.0(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1480
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2251
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.922
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             323
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0754
_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^)+(0.0765P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1886
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1512
_reflns_number_total             2251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-509-119701.cif
_cod_data_source_block           377_tw
_cod_database_code               1564467
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.593(4)
 0.407(4)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8)
3.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              63857
_shelx_hkl_checksum              84419