A Novel Cadmium Aminophosphonate: X-ray Powder Diffraction Structure, Solid-State IR and NMR Spectroscopic Determination of the Fine Structure of the Organic Moieties
Ekaterina V. Bakhmutova-Albert; Naima Bestaoui; Vladimir I. Bakhmutov; Abraham Clearfield; Anna Vega Rodriguez; Ricardo Llavona; Inorganic Chemistry 43 (2004) 1264–1272; doi:10.1021/ic030320u

data_4310588
_publ_section_title
;
 A Novel Cadmium Aminophosphonate: X-ray Powder Diffraction Structure,
 Solid-State IR and NMR Spectroscopic Determination of the Fine Structure
 of the Organic Moieties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1264
_journal_page_last               1272
_journal_paper_doi               10.1021/ic030320u
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C2 H10 Cd Cl N O5 P'
_chemical_formula_weight         306.93
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_author_name               Naima
_audit_creation_date             2003-09-25T14:04
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2003-09-25T14:04  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.327(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.6105(10)
_cell_length_b                   7.1572(4)
_cell_length_c                   6.8171(4)
_cell_volume                     801.90(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.9
_diffrn_radiation_probe          x-ray
_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_block_id
2003-09-25T14:04|PUBLI-EVBCD_FINAL_RE|Naima|D8_advance_short_arm
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        5.0
_pd_meas_2theta_range_max        0.0
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        0
_pd_phase_name                   CDCLPO3C2N
_pd_proc_2theta_range_inc        5.0
_pd_proc_2theta_range_max        -0.04
_pd_proc_2theta_range_min        4.96
_pd_proc_info_datetime           2003-09-25T14:04:24
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
  Shifted Chebyshev function of 1st kind
       1:    84.5192     2:   -35.4912     3:    24.0706     4:   -17.9917
       5:    16.7782     6:   -14.5043     7:    8.53469     8:   -4.17192
       9:    2.58383    10:   -2.94966    11:    2.26103    12:   -2.06791
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
  AXIS  1 Ratio=     1.997 Frac     0.285  h= 1.000  k= 0.000  l=-1.000
  AXIS  2 Ratio=     0.950 Frac     0.715  h= 1.000  k= 1.000  l= 0.000

  Prefered orientation correction range: Min=   0.64405, Max=   1.68527
;
_pd_proc_ls_profile_function
;
  CW Profile function number 4 with  21 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 0.0010 times the peak
    Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0794
_pd_proc_ls_prof_wR_expected     0.0742
_pd_proc_ls_prof_wR_factor       0.1034
_pd_proc_number_of_points        0
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.40
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_restraints     21
_refine_ls_R_Fsqd_factor         0.06608
_refine_ls_shift/su_max          16.64
_refine_ls_shift/su_mean         1.51
_reflns_d_resolution_high        1.007
_reflns_d_resolution_low         8.218
_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              -6
_reflns_number_observed          1632
_cod_data_source_file            ic030320u.cif
_cod_data_source_block           PUBLI-EVBCD_FINAL_RE_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (84
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (93 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        801.91095
_cod_database_code               4310588
_cod_database_fobs_code          4310588
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000