The first route to large pore metal phosphonates
Groves, John A.; Miller, Stuart R.; Warrender, Stewart J.; Mellot-Draznieks, Caroline; Lightfoot, Philip; Wright, Paul A.; Chemical Communications (Cambridge, United Kingdom)  (2006) 3305–3307; doi:10.1039/b605400e

data_7101325
_publ_section_title
;
 The first route to large pore metal phosphonates
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   31
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              3305
_journal_page_last               3307
_journal_paper_doi               10.1039/b605400e
_journal_year                    2006
_chemical_formula_sum            'C3 N Ni O6.7 P'
_chemical_formula_weight         246.90
_chemical_name_common            JAGNipip
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_author_name               SJW
_audit_creation_date             2006-06-08T14:27
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-06-08T14:27 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            18
_cell_length_a                   27.9486(4)
_cell_length_b                   27.9486
_cell_length_c                   6.23018(14)
_cell_volume                     4214.6(1)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K alpha'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_correction_T_max  0.20608
_exptl_absorpt_correction_T_min  0.16219
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction: function number 0
Debye-Scherrer absorption correction
Term (= MU.r/wave) = 0.73000
Correction is not refined.
;
_pd_block_id                     2006-06-08T14:27|TEST|SJW|stoe
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_phase_name                   JAGNipip
_pd_proc_info_datetime           2006-06-08T14:27:35
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 2 with 28 terms.
Cosine Fourier series
1: 743370. 2: -1.170840E+06 3: 424121. 4: 290869.
5: -567785. 6: 412985. 7: -201653. 8: 205690.
9: -260927. 10: 43584.3 11: 409876. 12: -693958.
13: 546492. 14: -170170. 15: -53434.2 16: 12816.0
17: 102760. 18: -117772. 19: 56594.6 20: -22906.4
21: 38371.9 22: -50420.2 23: 30363.6 24: -812.482
25: -11969.1 26: 8464.28 27: -2418.32 28: 55.4500
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
CW Profile function number 3 with 19 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.
Peak tails are ignored where the intensity is below 0.0100 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0462
_pd_proc_ls_prof_wR_expected     0.0236
_pd_proc_ls_prof_wR_factor       0.0611
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.60
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_restraints     29
_refine_ls_R_Fsqd_factor         0.11501
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            b605400e.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (14
times).

'_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 (36 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C3 N Ni O6.70 P'
_cod_database_code               7101325