Metal Carboxylate-Phosphonate Hybrid Layered Compounds: Synthesis and Single Crystal Structures of Novel Divalent Metal Complexes with N-(Phosphonomethyl)iminodiacetic Acid
Jiang-Gao Mao; Abraham Clearfield; Inorganic Chemistry 41 (2002) 2319–2324; doi:10.1021/ic011094w

data_4317928
_publ_section_title
;
 Metal Carboxylate-Phosphonate Hybrid Layered Compounds: Synthesis and
 Single Crystal Structures of Novel Divalent Metal Complexes with
 N-(Phosphonomethyl)iminodiacetic Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2319
_journal_page_last               2324
_journal_paper_doi               10.1021/ic011094w
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C5 H18 Co2 N O13 P'
_chemical_formula_weight         449.03
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.037(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.172(3)
_cell_length_b                   10.412(2)
_cell_length_c                   9.814(2)
_cell_measurement_temperature    110(2)
_cell_volume                     1391.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8309
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    2.569
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.521
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0434P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                2467
_reflns_number_total             3181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011094w_1.cif
_cod_data_source_block           Co2(PMIDA)(H2O)5.H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        1391.9(5)
_cod_database_code               4317928