Spin Frustrated Pyrazolato Triangular CuII Complex: Structure and Magnetic Properties, an Overview
Cañón-Mancisidor, Walter; Hermosilla-Ibáñez, Patricio; Spodine, Evgenia; Paredes-García, Verónica; Gómez-García, Carlos J.; Venegas-Yazigi, Diego; Magnetochemistry 9 (2023) 155–; doi:10.3390/magnetochemistry9060155

data_1569460
_publ_section_title
;
 Spin Frustrated Pyrazolato Triangular CuII Complex: Structure and
 Magnetic Properties, an Overview
;
_journal_issue                   6
_journal_name_full               Magnetochemistry
_journal_page_first              155
_journal_paper_doi               10.3390/magnetochemistry9060155
_journal_volume                  9
_journal_year                    2023
_chemical_formula_moiety         'C18 H22 B2 Cu3 F8 N12 O'
_chemical_formula_sum            'C18 H22 B2 Cu3 F8 N12 O'
_chemical_formula_weight         786.75
_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   mixed
_audit_creation_date             2023-04-04
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.092(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4768(17)
_cell_length_b                   10.4768(4)
_cell_length_c                   17.6691(10)
_cell_measurement_reflns_used    4090
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4807
_cell_measurement_theta_min      2.8037
_cell_volume                     2915.4(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_unetI/netI     0.1118
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23679
_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         25.999
_diffrn_reflns_theta_min         3.098
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.257
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_description       needle
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5713
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0174P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3654
_reflns_number_total             5713
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            WCM3-112_PHI_02.cif
_cod_data_source_block           WCM3-112_PHI_2
_cod_database_code               1569460
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 N12-H12A
 0.861 with sigma of 0.001
 N10-H10A
 0.861 with sigma of 0.001
 N7-H7A
 0.861 with sigma of 0.001
 O1-H1A
 0.993 with sigma of 0.001
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18)
;
_shelx_res_checksum              10992
_shelx_hkl_checksum              14536
_olex2_submission_special_instructions 'No special instructions were received'