A polynuclear complex, {[Cu(bpe)2](NO3)}, with interpenetrated diamondoid networks: synthesis, properties and catalytic behavior
Pârvulescu, Andrei N.; Marin, Geanina; Suwinska, Kinga; Kravtsov, Victor Ch.; Andruh, Marius; Pârvulescu, Viorica; Pârvulescu, Vasile I.; Journal of Materials Chemistry 15 (2005) 4234–; doi:10.1039/b506786c

data_7203822
_publ_section_title
;
 A polynuclear complex, {[Cu(bpe)2](NO3)}, with interpenetrated
 diamondoid networks: synthesis, properties and catalytic behavior
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4234
_journal_paper_doi               10.1039/b506786c
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'C24 H20 Cu N5 O3'
_chemical_formula_weight         489.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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            4
_cell_length_a                   17.398(3)
_cell_length_b                   17.398(3)
_cell_length_c                   8.0808(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2446.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1357
_diffrn_reflns_theta_full        20.75
_diffrn_reflns_theta_max         20.75
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.8364
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1253
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0579
_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^)+(0.1485P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                990
_reflns_number_total             1253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506786c.txt
_cod_data_source_block           ap1c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_cell_volume        2446.0(7)
_cod_original_sg_symbol_H-M      I-4
_cod_database_code               7203822