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_1508079
_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_sum            'C52 H61 Cu12 N34 O10'
_chemical_formula_weight         2084.83
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.004(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.921(5)
_cell_length_b                   18.758(4)
_cell_length_c                   15.948(3)
_cell_measurement_temperature    298(2)
_cell_volume                     7555(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.912
_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  0.0901
_diffrn_reflns_av_sigmaI/netI    0.1356
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24639
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    3.377
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             4156
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         2.435
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         8583
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.2044
_refine_ls_R_factor_gt           0.0841
_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^)+(0.1243P)^2^+0.5861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2508
_reflns_number_gt                3334
_reflns_number_total             8583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            comp-2.cif.txt
_cod_data_source_block           mr132b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1508079