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_7219070
_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_moiety         'C25 H27 Cu2 N4 O7, H2 O'
_chemical_formula_sum            'C25 H29 Cu2 N4 O8'
_chemical_formula_weight         640.60
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-01-15
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2014-11-04 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                113.262(2)
_cell_angle_beta                 114.306(2)
_cell_angle_gamma                96.107(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5804(16)
_cell_length_b                   11.6236(16)
_cell_length_c                   12.3308(18)
_cell_measurement_reflns_used    1661
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1316.1(3)
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6647
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.8506
_exptl_absorpt_correction_T_min  0.7875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                3019
_reflns_number_total             4604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02248c2.cif
_cod_data_source_block           p7
_cod_depositor_comments
'Adding full bibliography for 7219064--7219070.cif.'
_cod_database_code               7219070