Synthesis and electrochemical properties of metal(ii)-carboxyethylphenylphosphinates.
Bazaga-García, Montse; Vílchez-Cózar, Álvaro; Maranescu, Bianca; Olivera-Pastor, Pascual; Marganovici, Marko; Ilia, Gheorghe; Cabeza Díaz, Aurelio; Visa, Aurelia; Colodrero, Rosario M. P.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6539–6548; doi:10.1039/d1dt00104c

data_7707064
_publ_section_title
;
 Synthesis and electrochemical properties of
 metal(ii)-carboxyethylphenylphosphinates.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6539
_journal_page_last               6548
_journal_paper_doi               10.1039/d1dt00104c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C18 Cd O8 P2'
_chemical_formula_sum            'C18 Cd O8 P2'
_chemical_formula_weight         518.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_date             2020-11-19T09:38
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2020-11-19 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 95.4112(18)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.9484(4)
_cell_length_b                   5.51968(13)
_cell_length_c                   23.7152(5)
_cell_measurement_temperature    298
_cell_volume                     1948.03(8)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'D8 ADVANCE (Bruker AXS) diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.7093
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'D8 ADVANCE (Bruker AXS) diffractometer'
_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    1.768
_exptl_crystal_description       Polycrystalline
_pd_block_id
2020-11-19T09:38|CdCEPPA|Cd-phosphinate|D8_Advance
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        44.99
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        4100
_pd_phase_name                   CdCEPPA
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        44.98923
_pd_proc_2theta_range_min        3.99924
_pd_proc_info_datetime           2020-11-19T09:38:44
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    108344.     2:    84301.6     3:    70778.6     4:    67580.1    
      5:    61861.6     6:    58491.0     7:    61001.7     8:    44289.3    
      9:    38190.8    10:    32575.9    11:    32833.1    12:    27239.9    
     13:    23819.2    14:    23527.1    15:    20192.8    16:    21393.4    
     17:    24261.5    18:    18843.2    19:    20516.0    20:    21815.5    
     21:    17926.5    22:    22366.5    23:    18514.5    24:    18571.0    
     25:    17913.8    26:    19638.1    27:    17158.9    28:    16520.6    
     29:    13901.2    30:    15592.4    31:    11828.6    32:    10555.6    
     33:    7709.71    34:    3284.43    35:    1016.58    36:   -2442.94    
;
_pd_proc_ls_peak_cutoff          0.00300
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.99445  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.99168, Max=   1.01685
;
_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.
 #1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    1.890
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =   17.184
 #7(S/L)  =   0.0132 #8(H/L)  =   0.0142
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0030 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0553
_pd_proc_ls_prof_wR_expected     0.0294
_pd_proc_ls_prof_wR_factor       0.0738
_pd_proc_number_of_points        4100
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.66
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_restraints     50
_refine_ls_R_Fsqd_factor         0.06502
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.037
_reflns_d_resolution_low         7.441
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -23
_reflns_number_total             1830
_cod_data_source_file            d1dt00104c2.cif
_cod_data_source_block           CdCEPPA_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (48 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (68 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707064--7707066.cif.
;
_cod_original_cell_volume        1948.03(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7707064