[Cu(H2btec)(bipy)]∞: a novel metal organic framework (MOF) as heterogeneous catalyst for the oxidation of olefins
Brown, Kareen; Zolezzi, Santiago; Aguirre, Pedro; Venegas-Yazigi, Diego; Paredes-García, Verónica; Baggio, Ricardo; Novak, Miguel A.; Spodine, Evgenia; Dalton Transactions  (2009) 1422–; doi:10.1039/b810414j

data_7000561
_publ_section_title
;
 [Cu(H2btec)(bipy)]\\infty : a novel metal organic framework (MOF) as
 heterogeneous catalyst for the oxidation of olefins
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1422
_journal_paper_doi               10.1039/b810414j
_journal_year                    2009
_chemical_formula_moiety         'C20 H12 Cu N2 O8'
_chemical_formula_sum            'C20 H12 Cu N2 O8'
_chemical_formula_weight         471.86
_chemical_name_common
;
Catena-Poly ((2,2'-bipyridine-kappa$2!N,N') copper(ii)-mu!2$-
1,4'-benzene-tetracarboxylate-k$2! O$1!:O$2!))
;
_chemical_name_systematic
;
Catena-Poly [(2,2'-bipyridine-\k^2^N,N')
copper(II)-\m~2~-1,4'-benzene-tetracarboxylate-k^2^ O^1^:O^2^)]

;
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2007-04-20 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1810(18)
_cell_length_b                   14.4360(18)
_cell_length_c                   12.894(3)
_cell_measurement_reflns_used    1828
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.079
_cell_measurement_theta_min      2.577
_cell_volume                     1745.2(7)
_computing_cell_refinement       'SAINT-NT (Bruker, 2001 )'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2001 )'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 2001)'
_computing_publication_material
'SHELXTL-NT (Bruker, 2001), PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7220
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0774P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                1664
_reflns_number_total             1972
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b810414j.txt
_cod_data_source_block           tmp
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      ' C 2/c '
_cod_database_code               7000561