Cobalt(III) Carbonate and Bicarbonate Chelate Complexes of Tripodal Tetraamine Ligands Containing Pyridyl Donors: The Steric Basis for the Stability of Chelated Bicarbonate Complexes
Jaffray, Paul M.; McClintock, Lisa F.; Baxter, Kay E.; Blackman, Allan G.; Inorganic Chemistry 44 (2005) 4215–4225; doi:10.1021/ic0482537

data_4331470
_publ_section_title
;
 Cobalt(III) Carbonate and Bicarbonate Chelate Complexes of Tripodal
 Tetraamine Ligands Containing Pyridyl Donors:&#x00A0; The Steric Basis
 for the Stability of Chelated Bicarbonate Complexes
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4215
_journal_page_last               4225
_journal_paper_doi               10.1021/ic0482537
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C20 H20 Cl Co N4 O10'
_chemical_formula_weight         570.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_secondary   difmap
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_audit_conform_dict_name         cif_core.dic
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_cell_angle_alpha                73.357(6)
_cell_angle_beta                 78.666(6)
_cell_angle_gamma                85.522(6)
_cell_formula_units_Z            2
_cell_length_a                   8.339(4)
_cell_length_b                   9.808(4)
_cell_length_c                   15.627(7)
_cell_measurement_reflns_used    4844
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.22
_cell_volume                     1200.4(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2002
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15609
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.90601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.4
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_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.948
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0874P)^2^+1.3383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                3401
_reflns_number_total             4822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0482537sup1.cif
_cod_data_source_block           pmeacr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331470