Synthesis, structural versatility and magnetic properties of a series of copper(ii) coordination polymers based on bipyrazole and various dicarboxylate ligands
Han, Lu-Lu; Wang, Su-Na; Jagličić, Zvonko; Zeng, Su-Yuan; Zheng, Jun; Li, Zhong-Hui; Chen, Jiang-Shan; Sun, Di; CrystEngComm 17 (2015) 1405–; doi:10.1039/C4CE02248C

data_7219069
_publ_section_title
;
 Synthesis, structural versatility and magnetic properties of a series of
 copper(ii) coordination polymers based on bipyrazole and various
 dicarboxylate ligands
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1405
_journal_paper_doi               10.1039/C4CE02248C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C30 H32 Cu2 N4 O9'
_chemical_formula_weight         719.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-04 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                108.642(3)
_cell_angle_beta                 100.671(4)
_cell_angle_gamma                91.455(4)
_cell_formula_units_Z            2
_cell_length_a                   11.141(2)
_cell_length_b                   11.587(2)
_cell_length_c                   12.965(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1552.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7557
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.8471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1080P)^2^+4.0232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.2390
_reflns_number_gt                3289
_reflns_number_total             5332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02248c2.cif
_cod_data_source_block           p6
_cod_depositor_comments
'Adding full bibliography for 7219064--7219070.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219069