Complex-formation reactions of Cu(ii) and Zn(ii) 2,2′-bipyridine and 1,10-phenanthroline complexes with bicarbonate. Identification of different carbonate coordination modes
Mao, Zong-Wan; Heinemann, Frank W.; Liehr, Günther; Eldik, Rudi van; Journal of the Chemical Society, Dalton Transactions  (2001) 3652–; doi:10.1039/b103942n

data_7702626
_publ_section_title
;
 Complex-formation reactions of Cu(ii) and Zn(ii) 2,2&#x2032;-bipyridine
 and 1,10-phenanthroline complexes with bicarbonate. Identification of
 different carbonate coordination modes
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3652
_journal_paper_doi               10.1039/b103942n
_journal_year                    2001
_chemical_formula_sum            'C52 H41 Cl2 Cu2 N9 O13'
_chemical_formula_weight         1197.92
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                90.0
_cell_angle_beta                 91.4(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.44(1)
_cell_length_b                   21.57(1)
_cell_length_c                   20.26(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     4998(6)
_computing_cell_refinement       'PWCOM 6.6 (Gomm, 1993)'
_computing_data_collection       'PWCOM 6.6 (Gomm, 1993)'
_computing_data_reduction        'INREAD (Liehr, 1981)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS, 1998)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS, 1998)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Philips PW1100/10'
_diffrn_measurement_method       \w/2\q-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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17510
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment
'refxyz except solvate DMF hydrogen atoms noref'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         8772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0407P)^2^+8.2031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                5826
_reflns_number_total             8772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103942n.txt
_cod_data_source_block           maon12
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7702626