Crystal structure of bis[(1-ammonio-1-phosphonoethyl)phosphonato]tetraaquacadmium dihydrate: a powder X-ray diffraction study
Rukiah, Mwaffak; Assaad, Thaer; Acta Crystallographica Section E 71 (2015) 342–345; doi:10.1107/S2056989015004028

data_2240498
_publ_section_title
;
 Crystal structure of
 bis[(1-ammonio-1-phosphonoethyl)phosphonato]tetraaquacadmium dihydrate: a
 powder X-ray diffraction study
;
_journal_coeditor_code           CV5484
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              342
_journal_page_last               345
_journal_paper_doi               10.1107/S2056989015004028
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd (C2 H8 N1 O6 P2)2 (H2 O1)4], 2H2 O'
_chemical_formula_moiety         'C4 H24 Cd N2 O16 P4, 2(H2 O)'
_chemical_formula_sum            'C4 H28 Cd N2 O18 P4'
_chemical_formula_weight         628.57
_chemical_name_systematic
;
Bis[(1-ammonio-1-phosphonoethyl)phosphonato]tetraaquacadmium dihydrate
;
_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'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.7029(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.69424(12)
_cell_length_b                   5.61453(5)
_cell_length_c                   17.2737(2)
_cell_measurement_temperature    298
_cell_volume                     1019.124(19)
_computing_cell_refinement
;
GSAS (Larson & Von Dreele, 2004)
;
_computing_data_collection
;
<i>WinXPOW</i> (Stoe & Cie, 1999)
;
_computing_data_reduction
;
<i>WinXPOW</i> (Stoe & Cie, 1999)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
GSAS (Larson & Von Dreele, 2004)
;
_computing_structure_solution
;
<i>EXPO2014</i> (Altomare <i>et al.</i>,  2013)
;
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe transmission STADI-P'
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    12.406
_exptl_absorpt_correction_T_max  0.30984
_exptl_absorpt_correction_T_min  0.19493
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
[GSAS (Larson & Von Dreele, 2004)
absorption/surface roughness correction:
function
No. 4,
flat-plate transmission absorption correction,
terms =  0.75850]
;
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_F_000             636
_pd_block_id                     2014-12-02T10:03|CD-EADP|Mwaffak_RUKIAH|stadip
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     'fine powder'
_pd_instr_dist_mono/spec         130
_pd_instr_dist_spec/detc         173
_pd_instr_dist_src/mono          260
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        87.98
_pd_meas_2theta_range_min        6.0
_pd_meas_number_of_points        4100
_pd_meas_scan_method             step
_pd_phase_name                   Cd-AHDP
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        89.98
_pd_proc_2theta_range_min        6.00
_pd_proc_info_datetime           2014-12-02T10:03:29
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    1216.00     2:   -1325.95     3:    695.908     4:   -224.478
      5:    51.5854     6:   -12.9254     7:    7.98937     8:   -13.4593
      9:    4.35490    10:    32.6578    11:   -32.8988    12:   -6.52632
     13:   -18.8133    14:    23.4504    15:   -2.70081    16:  -0.874623
     17:   -28.0163    18:    27.3423    19:    2.28961    20:   -11.2631
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  21 terms
Pseudovoigt profile coefficients as parameterized in
(Thompson <i>et al.</i>,  1987). Asymmetry correction of (Finger <i>et
al.</i>,  1994).
Microstrain broadening by (Stephens, 1999).
Peak tails are ignored  where the intensity is below 0.0010 times the peak
  Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0294
_pd_proc_ls_prof_wR_expected     0.0248
_pd_proc_ls_prof_wR_factor       0.0394
_pd_proc_number_of_points        4100
_pd_spec_mounting                'Powder loaded into two Mylar foils'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              8
_pd_spec_size_equat              8
_refine_ls_goodness_of_fit_all   1.62
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_restraints     4
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_reflns_number_total             779
_cod_data_source_file            cv5484sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1019.12(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240498