Crystal Structure of Thecotrichite, an Efflorescent Salt on Calcareous Objects Stored in Wooden Cabinets
Wahlberg, Nanna; Runčevski, Tomče; Dinnebier, Robert E.; Fischer, Andrea; Eggert, Gerhard; Iversen, Bo B.; Crystal Growth & Design 15 (2015) 2795–; doi:10.1021/acs.cgd.5b00197

data_4513024
_publ_section_title
;
 Crystal Structure of Thecotrichite, an Efflorescent Salt on Calcareous
 Objects Stored in Wooden Cabinets
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2795
_journal_paper_doi               10.1021/acs.cgd.5b00197
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C6 H21 Ca3 Cl N2 O18'
_chemical_formula_structural     'Ca3 (CH3CO2)3 (NO3)2 Cl (H2O)6'
_chemical_formula_sum            'C6 H21 Ca3 Cl N2 O18'
_chemical_formula_weight         564.9343
_chemical_name_common            Thecotrichite
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2014-10-01
_audit_creation_method           'made by TOPAS Out_CIF_IUCr macro'
_cell_angle_alpha                90
_cell_angle_beta                 95.1952(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4.000
_cell_length_a                   23.59331(44)
_cell_length_b                   13.84586(28)
_cell_length_c                   6.80104(10)
_cell_measurement_pressure       0
_cell_measurement_radiation      'Cu K\a~1~'
_cell_measurement_temperature    303
_cell_measurement_wavelength     1.540596
_cell_volume                     2212.57(7)
_computing_structure_refinement  'TOPAS-4.2 (Bruker AXS 2009)'
_diffrn_ambient_environment      N2
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      303
_diffrn_detector                 'Mythen-Dectris detector'
_diffrn_detector_type
'linear position sensitive silicon-strip detector'
_diffrn_radiation_monochromator  'Johann-type Ge monochromator'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540596
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    8.447318
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.69594
_exptl_crystal_description       powder
_pd_meas_2theta_range_inc        0.015
_pd_meas_2theta_range_max        60
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        3666.66667
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        59.000000
_pd_proc_2theta_range_min        5.500000
_pd_proc_ls_background_function  'Chebyshev polynoms'
_pd_proc_ls_profile_function     'fundamental parameter'
_pd_proc_ls_prof_R_factor        3.581097
_pd_proc_ls_prof_wR_expected     1.595400
_pd_proc_ls_prof_wR_factor       4.743
_pd_proc_wavelength              1.540596
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.972771
_cod_data_source_file            cg5b00197_si_001.cif
_cod_data_source_block           TOPAS-CIF-macro
_cod_depositor_comments          'Adding full bibliography for 4513024.cif.'
_cod_original_cell_volume        2212.567(70)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               4513024