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_7702625
_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
;
[\m-CO~3~{Cu(phen)~2~}~2~](ClO~4~)2 * 4.25 H~2~O
;
_chemical_formula_sum            'C49 H40.5 Cl2 Cu2 N8 O15.25'
_chemical_formula_weight         1183.37
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.050(10)
_cell_angle_beta                 91.930(10)
_cell_angle_gamma                94.780(10)
_cell_formula_units_Z            4
_cell_length_a                   12.4880(10)
_cell_length_b                   12.8320(10)
_cell_length_c                   30.367(4)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      10.60
_cell_measurement_theta_min      2.65
_cell_volume                     4846.5(8)
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.1576
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            19647
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        5.49
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max
;0.6806 
North A C T, Phillips D C, Mathews F S, Acta Cryst. A24 (1968), 351-359.
;
_exptl_absorpt_correction_T_min  0.5267
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2418
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .507
_refine_diff_density_min         -.556
_refine_diff_density_rms         .085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.190
_refine_ls_hydrogen_treatment    'riding on preceding C atom'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1378
_refine_ls_number_reflns         17063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_restrained_S_obs      1.190
_refine_ls_R_factor_all          0.2095
_refine_ls_R_factor_obs          0.0882
_refine_ls_shift/esd_max         0.059
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0745P)^2^+6.7671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2367
_refine_ls_wR_factor_obs         0.1707
_reflns_number_observed          7307
_reflns_number_total             17065
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b103942n.txt
_cod_data_source_block           fh9812
_cod_depositor_comments
;
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^)+(0.0745P)^2^+6.7671P] 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^)+(0.0745P)^2^+6.7671P] 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_original_formula_sum        'C49 H40.50 Cl2 Cu2 N8 O15.25'
_cod_database_code               7702625