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_4335580
_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_fax         +34952131870
_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 Ca N2 O13 P4'
_chemical_formula_weight         544.11
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2bc 2a'
_symmetry_space_group_name_H-M   'P m n b'
_audit_author_name               Ca-(m-H6L)
_audit_creation_date             2013-04-02T17:13
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-04-02T17:13  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.2105(11)
_cell_length_b                   10.8441(4)
_cell_length_c                   8.61180(28)
_cell_measurement_temperature    293
_cell_volume                     2074.18(14)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.2998
_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        0.003
_pd_meas_2theta_range_max        33.0
_pd_meas_2theta_range_min        0.003
_pd_phase_name                   Ca-(m-H6L)
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        32.996143
_pd_proc_2theta_range_min        -0.000855
_pd_proc_info_datetime           2013-04-02T17:13:07
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    447.669     2:   -166.914     3:  -2.608890E-02 4:    42.3143    
      5:    3.22403     6:   -30.7523     7:    18.9184     8:    2.91152    
;
_pd_proc_ls_peak_cutoff          0.00300
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.96458  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.94735, Max=   1.11424
;
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  18 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 0.0030 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0580
_pd_proc_ls_prof_wR_expected     0.0374
_pd_proc_ls_prof_wR_factor       0.0743
_refine_ls_goodness_of_fit_all   2.07
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_restraints     37
_refine_ls_R_Fsqd_factor         0.07106
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.378
_reflns_d_resolution_low         11.105
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_total             431
_cod_data_source_file            ic400951s_si_002_5.cif
_cod_data_source_block           Ca-(m-H6L)_publ
_cod_original_cell_volume        2074.18(18)
_cod_database_code               4335580