Cu(HCO2)2L {L = pyrazine, 4,4?-bipyridine}: employing the formate anion as a building block in three-dimensional coordination polymersElectronic supplementary information (ESI) available: Table S1, Exponents and valence shell ionization potentials. See http://www.rsc.org/suppdata/dt/b3/b302631k/
Manson, Jamie L.; Lecher, Jana G.; Gu, Jiyeong; Geiser, Urs; Schlueter, John A.; Henning, Robert; Wang, Xiaoping; Schultz, Arthur J.; Koo, Hyun-Joo; Whangbo, Myung-Hwan; Dalton Transactions  (2003) 2905–; doi:10.1039/b302631k

data_7012926
_publ_section_title
;
 Cu(HCO2)2L {L = pyrazine, 4,4?-bipyridine}: employing the formate
 anion as a building block in three-dimensional coordination
 polymersElectronic supplementary information (ESI) available: Table
 S1, Exponents and valence shell ionization potentials. See
 http://www.rsc.org/suppdata/dt/b3/b302631k/
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2905
_journal_paper_doi               10.1039/b302631k
_journal_year                    2003
_chemical_formula_moiety         Cu(HCO2)2(N2C4H4)
_chemical_formula_sum            'C6 H6 Cu N2 O4'
_chemical_formula_weight         233.67
_chemical_name_systematic
;
?
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.78(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.405(3)
_cell_length_b                   7.5100(1)
_cell_length_c                   8.435(2)
_cell_measurement_reflns_used    560
_cell_measurement_temperature    20(2)
_cell_volume                     721.6(3)
_computing_cell_refinement       'LATCON (Argonne Programs)'
_computing_data_collection       'IPNS data aquisition software'
_computing_data_reduction        'ANVRED (Argonne Programs)'
_computing_molecular_graphics    'ORTEP (Burnett & Johnson 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      20(2)
_diffrn_measurement_device_type  'SCD area detector system'
_diffrn_measurement_method       'TOF Laue'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'Pulsed spallation source at IPNS'
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     '0.71 - 4.20'
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1535
_diffrn_reflns_theta_max         55.26
_diffrn_reflns_theta_min         35.59
_exptl_absorpt_coefficient_mu    '1.135 + 0.661(\l)cm^-1^'
_exptl_absorpt_correction_T_max  0.8320
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             27
_exptl_crystal_size_max          1.20
_exptl_crystal_size_mid          1.00
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       13.6(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1076
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0670P)^2^+0.7532P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                1016
_reflns_number_total             1076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302631k.txt
_cod_data_source_block           neutrons
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C6 Cu H6 N2 O4'
_cod_database_code               7012926