Approaching the isotropic spin-ladder regime: Structure and magnetism of all-pyrazine-bridged copper(II)-based antiferromagnetic ladders
Monroe, Jeffrey C.; Carvajal, M.Angels; Landee, Christopher P.; Deumal, Mercè; Turnbull, Mark M.; Wikaira, Jan L.; Dawe, Louise N.; Dalton Transactions  (2022) –; doi:10.1039/D1DT04219J

data_7709587
_publ_section_title
;
 Approaching the isotropic spin-ladder regime: Structure and magnetism of
 all-pyrazine-bridged copper(II)-based antiferromagnetic ladders
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04219J
_journal_year                    2022
_chemical_formula_sum            'C16 H14 Cl4 Cu N5 O10'
_chemical_formula_weight         641.66
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-28 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.288(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3908(5)
_cell_length_b                   6.83271(13)
_cell_length_c                   16.4846(3)
_cell_measurement_reflns_used    10061
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.6050
_cell_measurement_theta_min      4.1800
_cell_volume                     2377.75(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23688
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.846
_diffrn_reflns_theta_min         4.188
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.020
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.083
_refine_diff_density_max         1.917
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4963
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0860P)^2^+9.6681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4233
_reflns_number_total             4963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04219j2.cif
_cod_data_source_block           jcmxra
_cod_original_cell_volume        2377.77(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709587
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              35995
_shelx_hkl_checksum              53393