Structures of strontium diformate and strontium fumarate. A synchrotron powder diffraction study
Ståhl, Kenny; Andersen, Jens E. T.; Shim, Irene; Christgau, Stephan; Acta Crystallographica Section B 65 (2009) 481–487; doi:10.1107/S0108768109023489

data_2104412
_publ_section_title
;
 Structures of strontium diformate and strontium fumarate. A
 synchrotron powder diffraction study
;
_journal_coeditor_code           ZB5005
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              481
_journal_page_last               487
_journal_paper_doi               10.1107/S0108768109023489
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C2 H2 O4 Sr'
_chemical_formula_sum            'C2 H2 O4 Sr'
_chemical_formula_weight         177.66
_chemical_name_common            'Strontium diformate'
_chemical_name_systematic
;
 Strontium diformate
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.09951(7)
_cell_length_b                   7.09951(7)
_cell_length_c                   10.04048(13)
_cell_measurement_temperature    540(2)
_cell_volume                     506.071(10)
_computing_cell_refinement       'WINPOW, local Rietveld program'
_computing_data_collection       'Huber G670'
_computing_data_reduction        'WINPOW, local Rietveld program'
_computing_molecular_graphics    'ATOMS 6.2, Shape Software, USA'
_computing_publication_material  'WINPOW, local Rietveld program'
_computing_structure_refinement  'WINPOW, local Rietveld program'
_computing_structure_solution    'EXPO, Altomari et al., 1994, 1995'
_diffrn_ambient_temperature      540
_diffrn_measurement_device_type  'HUBER G670 Guinier camera'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.28406
_exptl_absorpt_coefficient_mu    8.30
_exptl_absorpt_correction_T_max  0.397
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
Bond, W.L. (1972) Int. Tabl. Vol II
;
_exptl_crystal_density_diffrn    2.331
_exptl_crystal_F_000             336.0
_pd_block_diffractogram_id       betastrontiumdiformate540K
_pd_char_colour                  colorless
_pd_instr_location
;
Beamline 711, MAX II, MAXlab, Lund, Sweden
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        100.000
_pd_meas_2theta_range_min        4.000
_pd_meas_number_of_points        19200
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        100.001
_pd_proc_2theta_range_min        12.006
_pd_proc_info_data_reduction
;
 ?
;
_pd_proc_ls_background_function  Chebyshev
_pd_proc_ls_pref_orient_corr
;
I~corr~ = I~obs~/[P^2^cos^2^\a + P^-1^sin^2^\a]^3/2^
(Dollase (1986) J. Appl. Cryst. 19, 267)
P = 1.080(5) in direction (111)
;
_pd_proc_ls_profile_function     Voigt
_pd_proc_ls_prof_R_factor        0.0239
_pd_proc_ls_prof_wR_expected     0.0053
_pd_proc_ls_prof_wR_factor       0.0362
_pd_proc_number_of_points        17600
_pd_proc_wavelength              1.28406
_pd_spec_mounting                'quartz capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              2.0
_pd_spec_size_equat              0.3
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   6.86
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0310
_refine_ls_shift/su_mean         0.0080
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            zb5005.cif
_cod_data_source_block           betastrontiumdiformate540K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        506.070(10)
_cod_database_code               2104412