Small chemical causes drastic structural effects: the case of calcium glutarate
Miller, Stuart R.; Horcajada, Patricia; Serre, Christian; CrystEngComm 13 (2011) 1894–; doi:10.1039/c0ce00450b

data_7210491
_publ_section_title
;
 Small chemical causes drastic structural effects: the case of calcium
 glutarate
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1894
_journal_paper_doi               10.1039/c0ce00450b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C5 Ca O5'
_chemical_formula_weight         180.13
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.78048(6)
_cell_length_b                   18.42351(23)
_cell_length_c                   5.86807(6)
_cell_measurement_temperature    293
_cell_volume                     733.041(13)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_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_colour            'white powder'
_exptl_crystal_density_diffrn    1.632
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0159
_pd_meas_2theta_range_max        90.2064
_pd_meas_2theta_range_min        6.0
_pd_meas_number_of_points        5297
_pd_phase_name
'from C:/Documents and Settings/Stu/Bureau/hydrated Calcium glutara'
_pd_proc_2theta_range_inc        0.0159
_pd_proc_2theta_range_max        90.11684
_pd_proc_2theta_range_min        5.91044
_pd_proc_info_datetime           2009-09-29T17:15:09
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 7 with 36 terms.
Linear interpolation
1: 11421.3 2: 10014.3 3: 9492.19 4: 9789.68
5: 10649.7 6: 13040.2 7: 15799.3 8: 19514.5
9: 23884.8 10: 26627.8 11: 26288.5 12: 23049.4
13: 19718.8 14: 18518.2 15: 17226.2 16: 16418.0
17: 15356.2 18: 13306.7 19: 11722.6 20: 10233.2
21: 9839.15 22: 9447.89 23: 9119.54 24: 9095.03
25: 8908.06 26: 8689.10 27: 8335.21 28: 8049.42
29: 8001.17 30: 7792.79 31: 7660.23 32: 7553.22
33: 7344.52 34: 7302.52 35: 7262.87 36: 7357.42
;
_pd_proc_ls_peak_cutoff          0.00250
_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.
Peak tails are ignored where the intensity is below 0.0025 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0204
_pd_proc_ls_prof_wR_expected     0.0079
_pd_proc_ls_prof_wR_factor       0.0286
_pd_proc_number_of_points        5297
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.66
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_restraints     10
_refine_ls_R_Fsqd_factor         0.06356
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.089
_reflns_d_resolution_low         9.212
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              0
_reflns_number_total             383
_cod_data_source_file            c0ce00450b.txt
_cod_data_source_block           XYZPROF3_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (34 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (38
times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        733.041(16)
_cod_database_code               7210491
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000