Solid-State Coordination Chemistry of Copper(II) Tetrazolates: Anion Control of Frameworks Constructed from Trinuclear Copper(II) Building Blocks
Wayne Ouellette; Hongxue Liu; Charles J. O'Connor; Jon Zubieta; Inorganic Chemistry 48 (2009) 4655–4657; doi:10.1021/ic9003802

data_4302238
_publ_section_title
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Solid-State Coordination Chemistry of Copper(II) Tetrazolates: Anion
Control of Frameworks Constructed from Trinuclear Copper(II) Building Blocks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4655
_journal_page_last               4657
_journal_paper_doi               10.1021/ic9003802
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C48 H90 Cu3 N24 O15'
_chemical_formula_sum            'C48 H90 Cu3 N24 O15'
_chemical_formula_weight         1434.06
_chemical_name_common            '[Cu3(OH)3(4-pt)3(DMF)4].5DMF.3MeOH'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           228
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   36.0387(6)
_cell_length_b                   36.0387(6)
_cell_length_c                   36.0387(6)
_cell_measurement_reflns_used    6448
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      23.05
_cell_measurement_theta_min      2.26
_cell_volume                     46806.6(13)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SMART (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2006)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            81201
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.60
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.6782
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             24096
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0832
_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^)+(0.1477P)^2^+68.8573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2235
_reflns_number_gt                1436
_reflns_number_total             1635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9003802_si_001_1.cif
_cod_data_source_block
fd-3c_[Cu3(OH)3(4-pt)3(DMF)4].5DMF.3MeOH_(1.5DMF.3MeOH)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -F4cvw2vw
_cod_original_sg_symbol_H-M      'F d -3 c'
_cod_database_code               4302238