Modulated anharmonic ADPs are intrinsic to aperiodic crystals: a case study on incommensurate Rb~2~ZnCl~4~
Li, Liang; Wölfel, Alexander; Schönleber, Andreas; Mondal, Swastik; Schreurs, Antoine M. M.; Kroon-Batenburg, Loes M. J.; van Smaalen, Sander; Acta Crystallographica Section B 67 (2011) 205–217; doi:10.1107/S0108768111013814

data_2310027
_publ_section_title
;
 Modulated anharmonic ADPs are intrinsic to aperiodic crystals: a case
 study on incommensurate Rb~2~ZnCl~4~
;
_journal_coeditor_code           BP5035
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              205
_journal_page_last               217
_journal_paper_doi               10.1107/S0108768111013814
_journal_volume                  67
_journal_year                    2011
_chemical_formula_sum            'Cl4 Rb2 Zn'
_chemical_formula_weight         378.1
_chemical_name_systematic        ' ?'
_space_group_ssg_name            Pmcn(00\g)ss0
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.241
_cell_length_b                   12.648
_cell_length_c                   9.216
_cell_modulation_dimension       1
_cell_volume                     844.040
_diffrn_ambient_temperature      196
_diffrn_measured_fraction_theta_full 0.93
_diffrn_measured_fraction_theta_max 0.8
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     0.5
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_index_m_1_max 5
_diffrn_reflns_limit_index_m_1_min -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            75610
_diffrn_reflns_theta_full        20.79
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         5.57
_exptl_absorpt_coefficient_mu    6.195
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.9747
_exptl_crystal_F_000             688
_refine_diff_density_max         1.71
_refine_diff_density_min         -1.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.28
_refine_ls_number_constraints    140
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                6245
_reflns_number_total             19956
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bp5035.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
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 1698 2011-06-07 10:41:20Z adriana 
;
_cod_original_cell_volume        844.0397
_cod_original_formula_sum        'Cl4 Rb2 Zn1'
_cod_database_code               2310027