Structural similarities in 1D coordination polymers of alkaline earth diphosphinates
Costantino, Ferdinando; Gentili, Pier Luigi; Guerri, Annalisa; Ienco, Andrea; Midollini, Stefano; Oberhauser, Werner; Inorganica Chimica Acta 391 (2012) 150–157; doi:10.1016/j.ica.2012.05.024

data_1507918
_publ_section_title
;
 Structural similarities in 1D coordination polymers of alkaline earth
 diphosphinates
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              150
_journal_page_last               157
_journal_paper_doi               10.1016/j.ica.2012.05.024
_journal_volume                  391
_journal_year                    2012
_chemical_formula_moiety         'C26 H28 Ba O9 P4'
_chemical_formula_sum            'C26 H28 Ba O9 P4'
_chemical_formula_weight         745.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.657(6)
_cell_angle_beta                 80.667(8)
_cell_angle_gamma                84.897(7)
_cell_formula_units_Z            2
_cell_length_a                   7.6664(5)
_cell_length_b                   12.1398(7)
_cell_length_c                   16.849(1)
_cell_measurement_temperature    293(2)
_cell_volume                     1440.47(17)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Position sensitive detector'
_diffrn_detector_type            'PIX-CEL solid state fast detector'
_diffrn_measurement_device_type  'PANalytical X Pert Pro'
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_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.
;
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             740.0
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        105.9733
_pd_meas_2theta_range_min        4.0033
_pd_meas_scan_method             step
_pd_phase_name                   'from C:/dati/Sr_Ba/SR_HPCP.EXP'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        105.94324
_pd_proc_2theta_range_min        3.97324
_pd_proc_info_datetime           2011-06-21T12:12:11
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    3431.61     2:   -4470.66     3:    2838.98     4:   -1563.19    
      5:    757.541     6:   -398.157     7:    531.022     8:   -514.211    
      9:    309.620    10:   -130.614    11:   -52.4040    12:    147.512    
     13:   -54.0758    14:   -62.4745    15:    147.640    16:   -135.606    
     17:    57.7139    18:    20.0063    19:   -22.8999    20:    42.2455    
;
_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        0.0274
_pd_proc_ls_prof_wR_expected     0.0188
_pd_proc_ls_prof_wR_factor       0.0363
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.06
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_restraints     37
_refine_ls_R_Fsqd_factor         0.13539
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.10
_reflns_d_resolution_high        0.965
_reflns_d_resolution_low         15.539
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_total             6681
_cod_data_source_file            ICA-2012-391-150-157-2.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (64 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (64
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               1507918