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_7055857
_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            'C10 H16 Cu2 N4 O8'
_chemical_formula_weight         447.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1m5cgm
_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                 102.950(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4984(11)
_cell_length_b                   7.2846(11)
_cell_length_c                   17.4974(19)
_cell_measurement_reflns_used    4102
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.240
_cell_measurement_theta_min      2.388
_cell_volume                     1552.5(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_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            4078
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.389
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.789
_exptl_absorpt_correction_T_max  0.6337
_exptl_absorpt_correction_T_min  0.4884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0089(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1363
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+7.8491P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1285
_reflns_number_total             1363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj02338j2.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 7055856--7055859.cif.'
_cod_database_code               7055857
_shelx_estimated_absorpt_t_min   0.488
_shelx_estimated_absorpt_t_max   0.634
_shelxl_version_number           2013-2
_shelx_res_checksum              29730