Three new multinuclear motifs in Cu(II)-pyrazolate chemistry
Mathivathanan, Logesh; Rivera-Carrillo, Marlyn; Raptis, Raphael G; Inorganica Chimica Acta 391 (2012) 201–205; doi:10.1016/j.ica.2012.05.027

data_1508077
_publ_section_title
;
 Three new multinuclear motifs in Cu(II)-pyrazolate chemistry
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              201
_journal_page_last               205
_journal_paper_doi               10.1016/j.ica.2012.05.027
_journal_volume                  391
_journal_year                    2012
_chemical_formula_moiety         'C70 H92 Cu8 N20 O10'
_chemical_formula_sum            'C70 H92 Cu8 N20 O10'
_chemical_formula_weight         1881.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                106.245(3)
_cell_angle_beta                 106.116(3)
_cell_angle_gamma                105.183(3)
_cell_formula_units_Z            2
_cell_length_a                   14.402(2)
_cell_length_b                   18.496(2)
_cell_length_c                   18.766(3)
_cell_measurement_reflns_used    20359
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.22
_cell_volume                     4286.9(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.1622
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33565
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    2.007
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_platon_squeeze_details          ' '
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         20359
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.2166
_refine_ls_R_factor_gt           0.1194
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1418P)^2^+20.0475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2687
_refine_ls_wR_factor_ref         0.3146
_reflns_number_gt                9869
_reflns_number_total             20359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Comp-3.cif.txt
_cod_data_source_block           log029
_cod_database_code               1508077