Incommensurately modulated phase of Rb~2~CoBr~4~ at 295 and 200K
Friese, K.; Madariaga, G.; Breczewski, T.; Acta Crystallographica Section B 56 (2000) 17–21; doi:10.1107/S0108768199010629

data_2101997
_publ_section_title
;
 Incommensurately modulated phase of Rb~2~CoBr~4~ 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_moiety         Rb2CoBr4
_chemical_formula_sum            'Br2 Co0.5 Rb'
_chemical_formula_weight         274.76
_chemical_name_systematic
;
Rubidium Tetra Bromo Cobaltate
;
_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_length_a                   9.732(3)
_cell_length_b                   13.328(4)
_cell_length_c                   7.654(3)
_cell_measurement_reflns_used    1204
_cell_measurement_theta_max      40
_cell_measurement_theta_min      2
_cell_volume                     992.8(6)
_computing_cell_refinement       'STOE IPDS'
_computing_data_collection       'STOE IPDS'
_computing_data_reduction        'X-RED (STOE & CIE, GmbH 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .892
_diffrn_measured_fraction_theta_max .892
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Imaging plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1238
_diffrn_reflns_av_sigmaI/netI    .0894
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2800
_diffrn_reflns_theta_full        19.53
_diffrn_reflns_theta_max         19.53
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        5%
_exptl_absorpt_coefficient_mu    27.482
_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    3.676
_exptl_crystal_density_method    'not measured'
_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         .663
_refine_diff_density_min         -.825
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .810
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .810
_refine_ls_R_factor_all          .0778
_refine_ls_R_factor_gt           .0414
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1003
_reflns_number_gt                286
_reflns_number_total             477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sh0133.cif
_cod_data_source_block           rcb110
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0518P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     '-P 2c -2n'
_cod_original_formula_sum        'Br2 Co0.50 Rb'
_cod_database_code               2101997