Structural Variability in Multifunctional Metal Xylenediaminetetraphosphonate Hybrids
Rosario M. P. Colodrero; Giasemi K. Angeli; Montse Bazaga-Garcia; Pascual Olivera-Pastor; Didier Villemin; Enrique R. Losilla; Estefania Q. Martos; Gary B. Hix; Miguel A. G. Aranda; Konstantinos D. Demadis; Aurelio Cabeza; Inorganic Chemistry 52 (2013) 8770–8783; doi:10.1021/ic400951s

data_4335577
_publ_contact_author_address
;Dpto Qu\'imica Inorg\'anica, Cristalograf\'ia y Mineralog\'ia
Facultad de Ciencias, Campus de Teatinos s/n
29071 M\'alaga
Spain
;
_publ_contact_author_email       aurelio@uma.es
_publ_contact_author_name        'A. Cabeza'
_publ_contact_author_phone       +34952131874
_publ_section_title
;
 Structural Variability in Multifunctional Metal
 Xylenediaminetetraphosphonate Hybrids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8770
_journal_page_last               8783
_journal_paper_doi               10.1021/ic400951s
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C12 Co N2 O16 P4'
_chemical_formula_weight         610.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_author_name               'A. Cabeza'
_audit_creation_date             2013-02-21T16:35
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-02-21T16:35  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                86.949(11)
_cell_angle_beta                 81.250(13)
_cell_angle_gamma                73.514(7)
_cell_formula_units_Z            1
_cell_length_a                   6.9303(12)
_cell_length_b                   7.5793(8)
_cell_length_c                   10.6441(15)
_cell_measurement_temperature    293
_cell_volume                     529.85(13)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        54.9884
_pd_meas_2theta_range_min        4.0054
_pd_phase_name                   Co-(p-H6L)
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        54.99838
_pd_proc_2theta_range_min        4.01539
_pd_proc_info_datetime           2013-02-21T16:35:45
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    1788.71     2:    1935.85     3:    1994.19     4:    1857.07    
      5:    1894.31     6:    1779.25     7:    1563.92     8:    1477.65    
      9:    1537.91    10:    1369.29    11:    1343.86    12:    1839.44    
     13:    1350.18    14:    1436.86    15:    853.350    16:    1442.89    
     17:    1406.67    18:    1242.18    19:    1432.74    20:    1317.09    
     21:    1207.16    22:    1119.39    23:    1397.66    24:    1317.34    
     25:    1220.01    26:    1244.09    27:    1125.47    28:    1264.72    
     29:    1033.90    30:    1184.94    31:    1284.16    32:    1083.41    
     33:    1119.62    34:    1129.06    35:    1187.46    36:    1060.37    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.02959  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.91625, Max=   1.04470
;
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  27 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0407
_pd_proc_ls_prof_wR_expected     0.0238
_pd_proc_ls_prof_wR_factor       0.0555
_refine_ls_goodness_of_fit_all   2.53
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_restraints     50
_refine_ls_R_Fsqd_factor         0.04621
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.671
_reflns_d_resolution_low         10.520
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              -4
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             236
_cod_data_source_file            ic400951s_si_002_2.cif
_cod_data_source_block           Co-(p-H6L)_publ
_cod_original_cell_volume        529.85(18)
_cod_original_formula_sum        'C12 Co1 N2 O16 P4'
_cod_database_code               4335577