High-Throughput Investigation and Characterization of Cobalt Carboxy Phosphonates
Sebastian Bauer; Thomas Bein; Norbert Stock; Inorganic Chemistry 44 (2005) 5882–5889; doi:10.1021/ic0505089

data_4309348
_publ_contact_author_address
;
Christian-Albrechts-Universit\"at zu Kiel
Institut f\"ur Anorganische Chemie
Otto-Hahn Platz 6/7
24118 Kiel
Germany
;
_publ_contact_author_email       stock@ac.uni-kiel.de
_publ_contact_author_fax         +49-(0)431-880-1520
_publ_contact_author_name        'Norbert Stock'
_publ_contact_author_phone       +49-(0)431-880-1675
_publ_section_title
;
High-Throughput Investigation and Characterization of Cobalt Carboxy
Phosphonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5882
_journal_page_last               5889
_journal_paper_doi               10.1021/ic0505089
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C10 H13 Co2 N O9 P2'
_chemical_formula_weight         471.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.969(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0930(10)
_cell_length_b                   9.5224(6)
_cell_length_c                   15.5413(17)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.5
_cell_volume                     1471.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'area detection'
_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  0.1471
_diffrn_reflns_av_sigmaI/netI    0.1480
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12293
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    2.522
_exptl_absorpt_correction_T_max  0.9290
_exptl_absorpt_correction_T_min  0.7415
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Absorption correction with XRed, rev 1.09, STOE (Darmstadt, Germany) 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.0075(9)
_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_ref   0.896
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                2023
_reflns_number_total             3507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0505089si20050609_083407.cif
_cod_data_source_block           '[Co2(O3PCH2)2N-CH2C6H4COOH]_H2O'
_cod_database_code               4309348