A New Series of CuIICoordination Polymers Derived from Bis-pyridyl-bis-urea Ligands and Various Dicarboxylates and Their Role in Methanolysis of Epoxide Ring-Opening Catalysis
Banerjee, Subhabrata; Kumar, Dhurjati Prasad; Bandyopadhay, Sabyasachi; Adarsh, N. N.; Dastidar, Parthasarathi; Crystal Growth & Design 12 (2012) 5546–; doi:10.1021/cg3011037

data_4506932
_publ_section_title
;
 A New Series of CuIICoordination Polymers Derived from
 Bis-pyridyl-bis-urea Ligands and Various Dicarboxylates and Their Role in
 Methanolysis of Epoxide Ring-Opening Catalysis
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5546
_journal_paper_doi               10.1021/cg3011037
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C22 H30 Cu N8 O8'
_chemical_formula_weight         598.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                76.278(2)
_cell_angle_beta                 86.541(2)
_cell_angle_gamma                76.787(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2254(4)
_cell_length_b                   11.6133(6)
_cell_length_c                   14.3603(8)
_cell_measurement_temperature    298(2)
_cell_volume                     1297.30(12)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  Shelxl-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Omega scan'
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12056
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.9477
_exptl_absorpt_correction_T_min  0.8398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.6141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                3866
_reflns_number_total             4561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3011037_si_003.cif
_cod_data_source_block           s0154a5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506932