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_7707065
_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         'C36 Co4 O20 P4, 4(O)'
_chemical_formula_sum            'C36 Co4 O24 P4'
_chemical_formula_weight         1175.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_audit_creation_date             2020-04-28T16:52
_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                 95.5626(19)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.39192(24)
_cell_length_b                   23.4056(6)
_cell_length_c                   10.51984(25)
_cell_measurement_temperature    298
_cell_volume                     2301.62(10)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'BL04-MSPD (Alba synchrotron)'
_diffrn_radiation_polarisn_ratio 1.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4124
_diffrn_source                   synchrotron
_diffrn_source_type              'BL04-MSPD (Alba synchrotron)'
_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    1.697
_exptl_crystal_description       polycrystalline
_pd_block_id                     2020-04-28T16:52|S1|S1_Ilia|Mythen
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  pink
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.006
_pd_meas_2theta_range_max        44.54586
_pd_meas_2theta_range_min        0.32586
_pd_meas_number_of_points        7371
_pd_phase_name                   'from C:/gsas/MyWork/Ilia/S1/S1-Ilia.cif'
_pd_proc_2theta_range_inc        0.006
_pd_proc_2theta_range_max        44.5495
_pd_proc_2theta_range_min        0.3295
_pd_proc_info_datetime           2020-04-28T16:52:58
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 20 terms.
 Linear interpolation
      1:    126.361     2:    91.5906     3:    74.6021     4:    69.6256    
      5:    70.0491     6:    63.4089     7:    52.0356     8:    39.1737    
      9:    43.4772    10:    33.2126    11:    31.6297    12:    33.5042    
     13:    26.7971    14:    32.1393    15:    35.1304    16:    33.6033    
     17:    31.4787    18:    33.4288    19:    28.1571    20:    26.2462    
;
_pd_proc_ls_peak_cutoff          0.00200
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.91455  h= 0.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.87461, Max=   1.30730
;
_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)   =   70.447 #2(GV)   =   -4.051 #3(GW)   =    0.460
 #4(GP)   =    0.000 #5(LX)   =    0.328 #6(LY)   =    0.000
 #7(S/L)  =   0.0027 #8(H/L)  =   0.0067
 #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 0.0020 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0794
_pd_proc_ls_prof_wR_expected     0.0097
_pd_proc_ls_prof_wR_factor       0.1066
_pd_proc_number_of_points        7371
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   11.53
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_restraints     78
_refine_ls_R_Fsqd_factor         0.15531
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.187
_reflns_d_resolution_low         11.703
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_total             1441
_cod_data_source_file            d1dt00104c2.cif
_cod_data_source_block           S1_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 (46 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 (86 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_sg_symbol_H-M      'P 21/a'
_cod_database_code               7707065