Self-assembly, binding ability and magnetic properties of dicopper(ii) pyrazolenophanes
Barros, Wdeson P.; Luisa Calatayud, M.; Lloret, Francesc; Julve, Miguel; Marino, Nadia; De Munno, Giovanni; Stumpf, Humberto O.; Ruiz-García, Rafael; Castro, Isabel; CrystEngComm 18 (2016) 437–; doi:10.1039/C5CE02058A

data_7223362
_publ_section_title
;
 Self-assembly, binding ability and magnetic properties of dicopper(ii)
 pyrazolenophanes
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              437
_journal_paper_doi               10.1039/C5CE02058A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C42 H44 Cl2 Cu2 N10 O8'
_chemical_formula_weight         1014.85
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-06-16 deposited with the CCDC.
2015-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.565(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8410(13)
_cell_length_b                   8.0261(8)
_cell_length_c                   39.946(3)
_cell_measurement_temperature    296(2)
_cell_volume                     4408.5(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            79919
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         1.026
_exptl_absorpt_coefficient_mu    1.151
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         8979
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1523
_refine_ls_R_factor_gt           0.0825
_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^)+(0.0922P)^2^+27.9269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5253
_reflns_number_total             8979
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02058a2.cif
_cod_data_source_block           COMP4
_cod_depositor_comments
'Adding full bibliography for 7223359--7223362.cif.'
_cod_database_code               7223362
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.966
_shelxl_version_number           2013-4
_shelx_res_checksum              99229