Cobalt Phosphonates: An Unusual Polymeric Cobalt Phosphonate Containing a Clathrated Phosphonate Anion and a Layered Bisphosphonate
Ekaterina V. Bakhmutova; Xiang Ouyang; Dmitri G. Medvedev; Abraham Clearfield; Inorganic Chemistry 42 (2003) 7046–7051; doi:10.1021/ic0301425

data_4312364
_publ_contact_author_address
;
   Department of Chemistry
   Texas A&M University,
   College Station, TX77842-3012
;
_publ_contact_author_email       clearfield@mail.chem.tamu.edu
_publ_contact_author_fax         979-845-2370
_publ_contact_author_name        'A. Clearfield'
_publ_contact_author_phone       979-845-2936
_publ_section_title
;
 Cobalt Phosphonates: An Unusual Polymeric Cobalt Phosphonate Containing a
 Clathrated Phosphonate Anion and a Layered Bisphosphonate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7046
_journal_page_last               7051
_journal_paper_doi               10.1021/ic0301425
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C16 H50 Co O18 P4'
_chemical_formula_weight         713.37
_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                87.694(2)
_cell_angle_beta                 80.859(2)
_cell_angle_gamma                76.005(2)
_cell_formula_units_Z            1
_cell_length_a                   5.5415(8)
_cell_length_b                   8.6382(13)
_cell_length_c                   16.794(2)
_cell_measurement_reflns_used    7101
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.43
_cell_volume                     770.13(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8725
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             377
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0512P)^2^+0.6106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                3345
_reflns_number_total             3485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0301425.cif
_cod_data_source_block           sol2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        770.11(19)
_cod_database_code               4312364