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_7055858
_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            'C20 H20 Cu2 N6 O11'
_chemical_formula_weight         647.50
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1m5chn
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_audit_update_record
;
2016-10-26 deposited with the CCDC.
2016-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                95.150(4)
_cell_angle_beta                 95.809(4)
_cell_angle_gamma                105.873(4)
_cell_formula_units_Z            1
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_cell_length_c                   11.548(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.732
_cell_measurement_theta_min      2.311
_cell_volume                     715.5(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.916
_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  0.0294
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4557
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.925
_diffrn_reflns_theta_min         1.786
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.743
_exptl_transmission_factor_min   0.675
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0569
_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^)+(0.1111P)^2^+0.6657P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2619
_reflns_number_total             3144
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj02338j2.cif
_cod_data_source_block           mo_150513a_0m
_cod_depositor_comments
'Adding full bibliography for 7055856--7055859.cif.'
_cod_database_code               7055858
_shelx_estimated_absorpt_t_min   0.689
_shelx_estimated_absorpt_t_max   0.747
_shelxl_version_number           2013-2
_shelx_res_checksum              65724