New binuclear Copper(II) Coordination Polymer based on Mixed Pyrazolic and Oxalate Ligands: Structural Characterization and Mechanical Properties
Lopez_Marzo, Adaris; Guerrero, Miguel; Font-Bardia, Merce; Calvet, Teresa; Pellicer, Eva; Baro, Dolors; Pons, Josefina; Sort, Jordi; RSC Adv.  (2015) –; doi:10.1039/C5RA04028K

data_7219979
_publ_section_title
;
 New binuclear Copper(II) Coordination Polymer based on Mixed Pyrazolic
 and Oxalate Ligands: Structural Characterization and Mechanical
 Properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA04028K
_journal_year                    2015
_chemical_formula_moiety         'C8 H8 Cl Cu2 N4 O3'
_chemical_formula_sum            'C8 H8 Cl Cu2 N4 O3'
_chemical_formula_weight         370.71
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-01 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.869(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5078(7)
_cell_length_b                   9.1266(6)
_cell_length_c                   11.7875(8)
_cell_measurement_reflns_used    9567
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.70
_cell_measurement_theta_min      2.84
_cell_volume                     1113.70(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13166
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.839
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    4.062
_exptl_absorpt_correction_T_max  0.7485
_exptl_absorpt_correction_T_min  0.5316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_description       prism
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2283
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+0.9391P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2121
_reflns_number_total             2283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra04028k2.cif
_cod_data_source_block           mo_C20SB15_0m_a
_cod_database_code               7219979