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_7707066
_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         '2(C9 O4 P), Ca'
_chemical_formula_sum            'C18 Ca O8 P2'
_chemical_formula_weight         446.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_audit_creation_date             2020-03-23T17:31
_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                 113.4324(23)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   14.4949(7)
_cell_length_b                   5.76901(27)
_cell_length_c                   12.9059(5)
_cell_measurement_temperature    298
_cell_volume                     990.20(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    1.497
_exptl_crystal_description       polycrystalline
_pd_block_id                     2020-03-23T17:31|CaCEPPA|CaCEPPA|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        50.0
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        4701
_pd_phase_name
'from C:/GSAS/MyWork/CaCEPPA_ILIA/CaCEPPA_LB/C18H20O8P2Ca_best1.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        50.00226
_pd_proc_2theta_range_min        3.00226
_pd_proc_info_datetime           2020-03-23T17:31:22
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    32310.7     2:   -27377.5     3:    15662.6     4:   -8801.99    
      5:    3014.28     6:    374.821     7:   -1434.26     8:    2880.47    
      9:   -3383.79    10:    2306.89    11:   -1219.18    12:    548.902    
     13:    943.813    14:   -1515.65    15:    1253.30    16:   -263.257    
     17:   -457.581    18:    794.515    19:    98.6653    20:   -971.156    
     21:    713.685    22:   -541.675    23:    72.8548    24:   -120.618    
     25:    260.650    26:   -487.586    27:    559.983    28:   -551.099    
     29:   -313.852    30:    822.731    31:   -599.576    32:   -356.942    
     33:    401.067    34:   -382.759    35:    84.6699    36:   -83.1854    
;
_pd_proc_ls_peak_cutoff          0.00300
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.20033  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.57823, Max=   1.31507
;
_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.
 #1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    3.621
 #4(GP)   =    0.000 #5(LX)   =    2.167 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0047 #11(H/L) =   0.0070 #12(eta) =   0.3572
 #13(S400 ) =  5.2E-03 #14(S040 ) =  2.0E-01 #15(S004 ) =  3.7E-02
 #16(S220 ) =  1.1E-01 #17(S202 ) = -9.5E-03 #18(S022 ) =  4.6E-02
 #19(S301 ) = -8.8E-04 #20(S103 ) =  0.0E+00 #21(S121 ) =  1.0E-01
 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        0.0780
_pd_proc_ls_prof_wR_expected     0.0312
_pd_proc_ls_prof_wR_factor       0.1042
_pd_proc_number_of_points        4701
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.45
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_restraints     71
_refine_ls_R_Fsqd_factor         0.08885
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.839
_reflns_d_resolution_low         7.488
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -15
_reflns_number_total             1751
_cod_data_source_file            d1dt00104c2.cif
_cod_data_source_block           CaCEPPA_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 (59 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 (72 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        990.20(9)
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7707066