Structures of room-temperature and ferroelectric (35 K) phases of deuterated betaine calcium chloride dihydrate
Ezpeleta, J. M.; Zúñiga, F. J.; Paulus, W.; Cousson, A.; Hlinka, J.; Quilichini, M.; Acta Crystallographica Section B 52 (1996) 810–816; doi:10.1107/S0108768195015801

data_2101607
_publ_section_title
;
 Structures of room-temperature and ferroelectric (35 K) phases of
 deuterated betaine calcium chloride dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              810
_journal_page_last               816
_journal_paper_doi               10.1107/S0108768195015801
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C5 Ca Cl2 D15 N O4'
_chemical_formula_weight         279.0
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_atom_type_scat_source           'Sears (1992)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.905(9)
_cell_length_b                   10.000(10)
_cell_length_c                   10.800(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    35
_cell_measurement_theta_max      40
_cell_measurement_theta_min      15
_cell_volume                     1177.7(19)
_diffrn_measurement_device       '5C2 four circle'
_diffrn_measurement_method       \w
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.8308
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2610
_diffrn_reflns_theta_max         40.04
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.011
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_description       cube
_exptl_crystal_size_max          3.5
_exptl_crystal_size_mid          3.5
_exptl_crystal_size_min          3.5
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.94
_refine_ls_extinction_coef       6.0(2)
_refine_ls_extinction_method     'type I, Lorentzian'
_refine_ls_goodness_of_fit_obs   3.76
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     255
_refine_ls_number_reflns         1902
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.68
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          1726
_reflns_number_total             2019
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hr0028.cif
_cod_data_source_block           hr0028b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1178(2)
_cod_original_formula_sum        'C5 D15 Ca1 Cl2 N1 O4'
_cod_database_code               2101607