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_4309347
_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 H12 Co N O7 P'
_chemical_formula_weight         348.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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-97
_cell_angle_alpha                92.555(10)
_cell_angle_beta                 96.132(10)
_cell_angle_gamma                107.771(9)
_cell_formula_units_Z            2
_cell_length_a                   5.3903(4)
_cell_length_b                   5.4687(4)
_cell_length_c                   21.1156(18)
_cell_measurement_reflns_used    4591
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.9
_cell_volume                     587.39(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5444
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_correction_T_min  0.9026
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Absorption correction with XRed, rev 1.09, STOE (Darmstadt, Germany) 
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.812
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2615
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0484P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                2068
_reflns_number_total             2615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0505089si20050609_083347.cif
_cod_data_source_block           '[Co(O3PCH2)(OCH)N-CH2C6H4-COOH]_H2O'
_cod_original_cell_volume        587.39(8)
_cod_database_code               4309347