Coordination frameworks assembled from Cu(II) ions and H2-1,3-bdpb ligands: X-ray and magneto structural investigations, and catalytic activity in the aerobic oxidation of tetralin.
Grzywa, Maciej; Geßner, Christof; Bredenkötter, Björn; Denysenko, Dmytro; van Leusen, Jan; Kögerler, Paul; Klemm, Elias; Volkmer, Dirk; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16846–16856; doi:10.1039/c4dt01880j

data_7032538
_publ_section_title
;
 Coordination frameworks assembled from Cu(II) ions and H2-1,3-bdpb
 ligands: X-ray and magneto structural investigations, and catalytic
 activity in the aerobic oxidation of tetralin.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16846
_journal_page_last               16856
_journal_paper_doi               10.1039/c4dt01880j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C16 H18 N4, C H4 O'
_chemical_formula_sum            'C17 H22 N4 O'
_chemical_formula_weight         298.39
_chemical_name_common            1,3-bis(3,5-dimethyl-1H-pyrazol-4-yl)benzene
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 95.107(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.7416(3)
_cell_length_b                   12.1325(7)
_cell_length_c                   14.0001(8)
_cell_measurement_reflns_used    4381
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.92
_cell_volume                     802.19(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Mercury
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w 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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16984
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.9850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1705
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0324P)^2^+0.5270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                1411
_reflns_number_total             1705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01880j2.cif
_cod_data_source_block           H2-1,3-bdpb
_cod_depositor_comments
'Adding full bibliography for 7032538--7032540.cif.'
_cod_database_code               7032538