Effect of N ancillary ligands on the structure, nuclearity and magnetic behavior of Cu(ii)‒pyrazolecarboxylate complexes
Cheng, Meiling; Sun, Lin; Han, Wei; Wang, Shen; Liu, Qi; Sun, Xiaoqiang; Xi, Haitao; New J. Chem. 40 (2016) 10504–; doi:10.1039/C6NJ02338J

data_7055859
_publ_section_title
;
 Effect of N ancillary ligands on the structure, nuclearity and magnetic
 behavior of Cu(ii)--pyrazolecarboxylate complexes
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              10504
_journal_paper_doi               10.1039/C6NJ02338J
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C106 H114 Cu6 N24 O29'
_chemical_formula_weight         2569.45
_chemical_name_systematic
;
 ?
;
_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   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1m5cjp
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-10-26 deposited with the CCDC.
2016-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.641(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4393(9)
_cell_length_b                   20.3403(15)
_cell_length_c                   22.3370(15)
_cell_measurement_temperature    296(2)
_cell_volume                     5514.7(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.799
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.799
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26132
_diffrn_reflns_point_group_measured_fraction_full 0.799
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.396
_diffrn_reflns_theta_min         1.369
_exptl_absorpt_coefficient_mu    1.225
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         7968
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.670
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+1.5365P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5612
_reflns_number_total             7968
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj02338j2.cif
_cod_data_source_block           4-ok
_cod_depositor_comments
'Adding full bibliography for 7055856--7055859.cif.'
_cod_database_code               7055859
_shelx_estimated_absorpt_t_min   0.810
_shelx_estimated_absorpt_t_max   0.867
_shelxl_version_number           2013-2
_shelx_res_checksum              45413