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_7219068
_publ_section_title
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 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         '0.5(C36 H36 Cu2 N8 O8)'
_chemical_formula_sum            'C18 H18 Cu N4 O4'
_chemical_formula_weight         417.90
_chemical_name_systematic
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 ? 
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_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-01-18
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_audit_update_record
;
2014-11-04 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5514(10)
_cell_length_b                   8.5414(8)
_cell_length_c                   18.5063(17)
_cell_measurement_reflns_used    1124
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.831
_cell_measurement_theta_min      2.201
_cell_volume                     1825.9(3)
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_molecular_graphics
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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
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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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8372
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_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    1.228
_exptl_absorpt_correction_T_max  0.8870
_exptl_absorpt_correction_T_min  0.8372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0382
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                1191
_reflns_number_total             1611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02248c2.cif
_cod_data_source_block           p5
_cod_depositor_comments
'Adding full bibliography for 7219064--7219070.cif.'
_cod_database_code               7219068
_olex2_refinement_description
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1. Others
 Fixed U12: C7(0) C10(0)
 Fixed U13: Cu1(0) C7(0) C10(0)
 Fixed U23: Cu1(0)
 Fixed Uiso: H2(0.025) H1A(0.042) H1B(0.042) H1C(0.042) H5A(0.065) H5B(0.065)
 H5C(0.065) H7(0.027) H9(0.03) H10(0.034)
 Fixed X: Cu1(0.75) H2(0.605) H1A(0.5061) H1B(0.5251) H1C(0.6019) H5A(0.9556)
 H5B(0.8788) H5C(0.8773) H7(0.67) H9(0.3696) H10(0.2715)
 Fixed Y: Cu1(0.5) H2(0.6113) H1A(0.8004) H1B(0.9762) H1C(0.8995) H5A(0.8236)
 H5B(0.9451) H5C(0.7683) C7(0.75) H7(0.75) H9(0.6344) C10(0.75) H10(0.75)
 Fixed Z: H2(0.5951) H1A(0.6712) H1B(0.6499) H1C(0.7101) H5A(0.4998)
 H5B(0.4582) H5C(0.4355) C7(0.25) H7(0.25) H9(0.3441) C10(0.25) H10(0.25)
;