#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/19/2101998.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101998
loop_
_publ_author_name
'Friese, K.'
'Madariaga, G.'
'Breczewski, T.'
_publ_section_title
;
 Incommensurately modulated phase of Rb₂CoBr₄ at 295 and 200K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              17
_journal_page_last               21
_journal_paper_doi               10.1107/S0108768199010629
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'Br4 Co Rb2'
_chemical_formula_weight         549.5
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.691(4)
_cell_length_b                   13.278(5)
_cell_length_c                   7.630(6)
_cell_measurement_reflns_used    707
_cell_measurement_temperature    200
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2.5
_cell_volume                     981.8(9)
_computing_cell_refinement       'STOE IPDS'
_computing_data_collection       'STOE IPDS'
_computing_structure_refinement  'JANA98 (Petricek & Dusek,1998)'
_diffrn_measurement_device       'imaging plate system'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       theta-dependant
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .4847
_diffrn_reflns_av_sigmaI/netI    .3148
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15154
_diffrn_reflns_theta_max         23.82
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        5
_exptl_absorpt_coefficient_mu    27.79
_exptl_absorpt_correction_T_max  .0692
_exptl_absorpt_correction_T_min  .0239
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'XRED (STOE & CIE GmbH, 1998)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    3.717
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_F_000             964
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .02
_refine_diff_density_max         5.43
_refine_diff_density_min         -6.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.77
_refine_ls_goodness_of_fit_obs   .88
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1849
_refine_ls_R_factor_all          .0515
_refine_ls_R_factor_gt           .2971
_refine_ls_shift/esd_max         .0001
_refine_ls_shift/esd_mean        .0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .0375
_reflns_number_observed          309
_reflns_number_total             1849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sh0133.cif
_cod_data_source_block           rbcobr
_cod_original_cell_volume        981.8(16)
_cod_original_sg_symbol_Hall     '-P 2c -2n'
_cod_original_formula_sum        'Rb2 Co1 Br4'
_cod_database_code               2101998
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Rb .033(2) .036(2) .043(3) -.002(2) 0 0
Rb2 .045(3) .098(5) .044(4) .007(3) 0 0
Co .037(3) .046(4) .020(3) .003(3) 0 0
Br1 .035(3) .066(4) .068(6) .003(3) 0 0
Br2 .033(3) .045(3) .071(8) .005(3) 0 0
Br3 .063(3) .090(5) .033(2) -.030(4) -.005(3) .028(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Rb .0132(4) .6755(3) .25 .038(2) 1
Rb2 .3736(5) .4025(4) .25 .063(2) 1
Co .7760(4) .4232(4) .25 .035(2) 1
Br1 1.0196(4) .4160(4) .25 .056(3) 1
Br2 .6771(4) .5864(4) .25 .050(3) 1
Br3 .6870(4) .3395(3) .5003(6) .062(2) 1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rb -.939 2.968 International_Tables_Vol_C
Co .349 .972 International_Tables_Vol_C
Br -.290 2.460 International_Tables_Vol_C
