Oligonuclear Homoleptic Copper(I) Pyrazolates with Multinucleating Ligand Scaffolds: High Structural Diversity in Solid-State and Solution
Michael Stollenz; Michael John; Henrike Gehring; Sebastian Dechert; Christian Grosse; Franc Meyer; Inorganic Chemistry 48 (2009) 10049–10059; doi:10.1021/ic900727h

data_4303436
_publ_contact_author_address
; Institut f\"ur Anorganische Chemie
  Georg August Universit\"at G\"ottingen
  Tammannstra\&se 4
  D-37077 G\"ottingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)393063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_section_title
;
Oligonuclear Homoleptic Copper(I) Pyrazolates with Multinucleating Ligand
Scaffolds: High Structural Diversity in Solid-State and Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10049
_journal_page_last               10059
_journal_paper_doi               10.1021/ic900727h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C124 H108 Cu4 N24, 3(C7 H8)'
_chemical_formula_sum            'C145 H132 Cu4 N24'
_chemical_formula_weight         2464.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_method           SHELXL-97
_cell_angle_alpha                104.105(2)
_cell_angle_beta                 93.087(2)
_cell_angle_gamma                115.284(2)
_cell_formula_units_Z            2
_cell_length_a                   15.7778(5)
_cell_length_b                   18.3074(7)
_cell_length_c                   24.0587(8)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.6685
_cell_measurement_theta_min      1.925
_cell_volume                     5994.5(4)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.33A, Bruker 2006)'
_computing_data_collection       'Proteum2 (v 2.2-RC7, Bruker 2006)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.33A, Bruker 2006)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.602
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker three circle diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'mirror system'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            101071
_diffrn_reflns_theta_full        60.89
_diffrn_reflns_theta_max         60.89
_diffrn_reflns_theta_min         1.92
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Bruker AXS'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.9743
_exptl_absorpt_correction_T_min  0.7801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2572
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1697
_refine_ls_number_reflns         16908
_refine_ls_number_restraints     2024
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1018P)^2^+2.8933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                12603
_reflns_number_total             16908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900727h_si_002_1.cif
_cod_data_source_block           3-74
_cod_database_code               4303436