Zinc(ii), cobalt(ii) and manganese(ii) networks with phosphoserine ligand: synthesis, crystal structures and magnetic and proton conductivity properties.
Vallejo, J.; Salcedo, I. R.; Colodrero, R. M. P.; Cabeza, A.; Switlicka, A.; Cano, J.; Viciano-Chumillas, M; Dalton transactions (Cambridge, England : 2003) 46 (2017) 16570–16579; doi:10.1039/c7dt03474a

data_7702151
_publ_section_title
;
 Zinc(ii), cobalt(ii) and manganese(ii) networks with phosphoserine
 ligand: synthesis, crystal structures and magnetic and proton
 conductivity properties.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16570
_journal_page_last               16579
_journal_paper_doi               10.1039/c7dt03474a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C3 Mn N O7 P'
_chemical_formula_sum            'C3 Mn N O7 P'
_chemical_formula_weight         247.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_audit_creation_date             2017-07-20T16:44
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2017-07-21 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 105.7562(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.60643(11)
_cell_length_b                   12.43890(22)
_cell_length_c                   5.37101(10)
_cell_measurement_temperature    298
_cell_volume                     360.489(12)
_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.
;
_pd_block_id                     2017-07-20T16:44|MnC3H8NO7P|A.Cabeza|Discover
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        79.9901
_pd_meas_2theta_range_min        3.0001
_pd_phase_name
'from F:/temp/Estructura_Mn_vv127/Mn-VV127_best1.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        79.99471
_pd_proc_2theta_range_min        3.00471
_pd_proc_info_datetime           2017-07-20T16:44:14
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    1024.05     2:    1112.08     3:    690.706     4:    499.855    
      5:    428.034     6:    432.286     7:    449.905     8:    375.082    
      9:    293.669    10:    339.486    11:    316.217    12:    252.562    
     13:    250.023    14:    268.257    15:    210.242    16:    218.380    
     17:    204.979    18:    204.607    19:    180.711    20:    181.699    
     21:    175.193    22:    170.255    23:    180.455    24:    165.125    
     25:    146.269    26:    142.560    27:    133.781    28:    124.007    
     29:    132.399    30:    114.907    31:    115.127    32:    112.220    
     33:    106.480    34:    101.618    35:    99.6381    36:    96.5760    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.01400  h= 0.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.95914, Max=   1.02108
;
_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)   =    1.956
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0143 #11(H/L) =   0.0132 #12(eta) =   0.9000
 #13(S400 ) =  9.8E-01 #14(S040 ) =  3.9E-02 #15(S004 ) =  1.7E+00
 #16(S220 ) =  1.4E-01 #17(S202 ) =  8.0E-01 #18(S022 ) =  2.4E-01
 #19(S301 ) =  2.4E-01 #20(S103 ) =  4.5E-01 #21(S121 ) =  1.5E-01
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0514
_pd_proc_ls_prof_wR_expected     0.0396
_pd_proc_ls_prof_wR_factor       0.0654
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.74
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_restraints     22
_refine_ls_R_Fsqd_factor         0.04086
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.743
_reflns_d_resolution_low         6.219
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              -7
_reflns_number_total             964
_cod_data_source_file            c7dt03474a2.cif
_cod_data_source_block           MnC3H8NO7P_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (557 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (126 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        360.489(15)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7702151