Inorganic-organic hybrids of the p,p'-diphenylmethylenediphosphinate, pcp2-. Synthesis, characterization, and XRPD structures of [Sn(pcp)] and [Cu(pcp)].
Beckmann, Jens; Costantino, Ferdinando; Dakternieks, Dainis; Duthie, Andrew; Ienco, Andrea; Midollini, Stefano; Mitchell, Cassandra; Orlandini, Annabella; Sorace, Lorenzo; Inorganic chemistry 44 (2005) 9416–9423; doi:10.1021/ic050683p

data_4340395
_publ_section_title
;
 Inorganic-organic hybrids of the p,p'-diphenylmethylenediphosphinate,
 pcp2-. Synthesis, characterization, and XRPD structures of [Sn(pcp)] and
 [Cu(pcp)].
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9416
_journal_page_last               9423
_journal_paper_doi               10.1021/ic050683p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C13 H12 O4 P2 Sn'
_chemical_formula_weight         412.78
_chemical_name_systematic        ' ?'
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 107.546(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.2851(1)
_cell_length_b                   15.4495(6)
_cell_length_c                   8.6830(1)
_cell_volume                     1443.44(6)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOX
_diffrn_radiation_polarisn_ratio 0.5
_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_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        130.0
_pd_meas_2theta_range_min        2.5
_pd_phase_name                   'from C:/users/ferdi/dati/snp2/snp2.cel'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        129.94193
_pd_proc_2theta_range_min        2.44193
_pd_proc_info_datetime           2004-10-18T11:00:37
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 18 terms.
 Shifted Chebyshev function of 1st kind
      1:    113.683     2:   -57.7047     3:    20.2472     4:   -13.4062
      5:    22.3485     6:   -22.4619     7:    19.5435     8:   -15.6119
      9:    13.7758    10:   -3.31632    11:   -4.72526    12:    1.67159
     13:    1.40380    14:   -1.34036    15:   0.597987    16:    1.38474
     17:   -2.45187    18:   0.765542
;
_pd_proc_ls_peak_cutoff          0.00100
_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 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0748
_pd_proc_ls_prof_wR_expected     0.0666
_pd_proc_ls_prof_wR_factor       0.0966
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.56
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_restraints     56
_refine_ls_R_Fsqd_factor         0.08399
_refine_ls_shift/su_max          2.35
_refine_ls_shift/su_mean         0.31
_reflns_d_resolution_high        0.953
_reflns_d_resolution_low         10.760
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -9
_reflns_number_observed          3496
_cod_data_source_file            ic050683psi20050503_045643.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (48
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (39
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1443.44(9)
_cod_original_sg_symbol_Hall     'P 21/c'
_cod_original_sg_symbol_H-M      'p 21/c'
_cod_original_formula_sum        'C13 O4 P2 Sn H12'
_cod_database_code               4340395
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000