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_7702623
_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_structural     '[Cu(phen)2(CO3)]*7H2O'
_chemical_formula_sum            'C25 H30 Cu N4 O10'
_chemical_formula_weight         610.07
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.93(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9010(10)
_cell_length_b                   26.277(3)
_cell_length_c                   10.510(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      16.30
_cell_measurement_theta_min      3.05
_cell_volume                     2629.4(9)
_computing_cell_refinement       'XSCAnS 2.20 (Siemens An. X-Ray Instr., 1996)'
_computing_data_collection       'XSCAnS 2.20 (Siemens An. X-Ray Instr., 1996)'
_computing_data_reduction        'XSCAnS 2.20 (Siemens An. X-Ray Instr., 1996)'
_computing_molecular_graphics    'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_computing_publication_material  'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_computing_structure_refinement  'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_computing_structure_solution    'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'profile data from \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  0.1726
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7033
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        2.96
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.1750
_exptl_absorpt_correction_T_min  0.0531
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S, Moezzi B, Hope H, J. Appl. Cryst. 28 (1995), 53-56.
;
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.606
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_obs          0.0533
_refine_ls_shift/esd_max         0.051
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+1.6006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1413
_refine_ls_wR_factor_obs         0.1275
_reflns_number_observed          4355
_reflns_number_total             5739
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b103942n.txt
_cod_data_source_block           fh9811
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+1.6006P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+1.6006P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7702623