Efflorescence on calcareous objects in museums: crystallisation, phase characterisation and crystal structures of calcium acetate formate phases.
Bette, Sebastian; Müller, Michael X; Eggert, Gerhard; Schleid, Thomas; Dinnebier, Robert E.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 16062–16073; doi:10.1039/c9dt03558c

data_7701348
_publ_section_title
;
 Efflorescence on calcareous objects in museums: crystallisation, phase
 characterisation and crystal structures of calcium acetate formate
 phases.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16062
_journal_page_last               16073
_journal_paper_doi               10.1039/c9dt03558c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '4(C2 H3 O2), 2(C H O2), 4(O H2), 3(Ca)'
_chemical_formula_sum            'C10 H22 Ca3 O16'
_chemical_formula_weight         518.49
_chemical_name_common            Ca3(CH3-COO)4(HCOO)2*4H2O
_chemical_properties_physical    Efflorescent,Heat-sensitive
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_audit_creation_method           TOPAS
_audit_update_record
;
2019-08-22 deposited with the CCDC.    2019-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.86548(5)
_cell_length_b                   6.86548(5)
_cell_length_c                   45.5454(6)
_cell_measurement_temperature    298
_cell_volume                     2146.77(4)
_diffrn_ambient_temperature      298
_diffrn_detector
; 
 multi MYTHEN II (Dectris)   
;
_diffrn_measurement_device_type  Stoe-Stadi-P
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_diffrn_source_type              Cu-tube
_exptl_absorpt_process_details
;   
 ?
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_description       'microcrystalline powder'
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location
; 
'SLS (Swiss Light Source)'
;
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        110.0
_pd_meas_2theta_range_min        2.0
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        105.0
_pd_proc_2theta_range_min        5.0
_pd_proc_info_data_reduction     binning
_pd_proc_info_excluded_regions
;
 ?
;
_pd_proc_ls_background_function
;   
'Chebyshev polynomial'
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 Fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.0474
_pd_proc_ls_prof_wR_expected     0.0080
_pd_proc_ls_prof_wR_factor       0.0634
_pd_spec_mounting
; 
'0.5 mm glass capillary'
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_number_parameters     62
_refine_ls_R_Fsqd_factor         0.0339
_cod_data_source_file            c9dt03558c2.cif
_cod_data_source_block           Ca3Ac4For2-4H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7701347--7701348.cif.
;
_cod_original_sg_symbol_H-M      P41212
_cod_database_code               7701348