Synthesis and Structural and Spectroscopic Characterization of a Complex between Co(II) and Imino-bis(methylphosphonic acid): Gaining Insight into Biologically Relevant Metal-Ion Phosphonate Interactions or Looking at a New Co(II)-Organophosphonate Material?
H. Jankovics; M. Daskalakis; C. P. Raptopoulou; A. Terzis; V. Tangoulis; J. Giapintzakis; T. Kiss; A. Salifoglou; Inorganic Chemistry 41 (2002) 3366–3374; doi:10.1021/ic011033y

data_4318130
_publ_section_title
;
 Synthesis and Structural and Spectroscopic Characterization of a Complex
 between Co(II) and Imino-bis(methylphosphonic acid): Gaining Insight into
 Biologically Relevant Metal-Ion Phosphonate Interactions or Looking at a
 New Co(II)-Organophosphonate Material?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3366
_journal_page_last               3374
_journal_paper_doi               10.1021/ic011033y
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C4 H20 Co N2 O14 P4'
_chemical_formula_weight         503.03
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000
_cell_angle_beta                 104.40(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   7.361(3)
_cell_length_b                   8.133(3)
_cell_length_c                   14.078(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      5.2
_cell_volume                     816.3(5)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic package, C.E.Strouse 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic package, C.E.Strouse 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic package, C.E.Strouse 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       'theta-2theta 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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1497
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        -2.8
_diffrn_standards_interval_time  97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_meas      2.040
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_obs          0.0303
_refine_ls_shift/esd_max         0.143
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.8131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0854
_refine_ls_wR_factor_obs         0.0821
_reflns_number_observed          1297
_reflns_number_total             1438
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic011033y.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.8131P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.8131P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4318130