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_7702624
_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(CO3)(phen)2] * 11 H2O'
_chemical_formula_sum            'C25 H38 Cu N4 O14'
_chemical_formula_weight         682.13
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                78.180(10)
_cell_angle_beta                 75.83(2)
_cell_angle_gamma                70.37(3)
_cell_formula_units_Z            2
_cell_length_a                   11.007(2)
_cell_length_b                   11.683(2)
_cell_length_c                   13.345(2)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.45
_cell_measurement_theta_min      3.20
_cell_volume                     1553.0(5)
_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      295(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  0.0113
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7840
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        2.45
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.5178
_exptl_absorpt_correction_T_min  0.4836
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A C T, Phillips D C, Mathews F S, Acat Cryst. A24 (1968), 351-359.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       block
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0210(15)
_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_all   1.075
_refine_ls_goodness_of_fit_obs   1.105
_refine_ls_hydrogen_treatment    'refxyz except solvate H atoms noref'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_obs          0.0447
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.6511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1219
_refine_ls_wR_factor_obs         0.1128
_reflns_number_observed          5545
_reflns_number_total             6759
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b103942n.txt
_cod_data_source_block           fh9813
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Psi-scan' was
changed to 'psi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.6511P] 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^)+(0.0620P)^2^+0.6511P] 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      P-1
_cod_database_code               7702624