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_7223359
_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            'C24 H22 Cl2 Cu2 N12 O8'
_chemical_formula_weight         804.51
_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                 100.142(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1874(8)
_cell_length_b                   11.9065(8)
_cell_length_c                   19.8014(13)
_cell_measurement_temperature    296(2)
_cell_volume                     3060.6(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25127
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.569
_exptl_absorpt_coefficient_mu    1.634
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.290
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6750
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0474
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_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^)+(0.0443P)^2^+2.7825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5522
_reflns_number_total             6750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02058a2.cif
_cod_data_source_block           COMP1
_cod_depositor_comments
'Adding full bibliography for 7223359--7223362.cif.'
_cod_original_cell_volume        3060.5(3)
_cod_database_code               7223359
_shelx_estimated_absorpt_t_min   0.591
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_shelx_res_checksum              7955