High-temperature synthesis of Rb~2~MnP~2~S~6~ in molten salt medium
Taylor, Stephen P.; Krawiec, Mariusz; Hwu, Shiou-Jyh; Acta Crystallographica Section C 58 (2002) i27–i28; doi:10.1107/S0108270101018017

data_2012558
_publ_section_title
;
 High-temperature synthesis of Rb~2~MnP~2~S~6~ in molten salt medium
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i27
_journal_page_last               i28
_journal_paper_doi               10.1107/S0108270101018017
_journal_volume                  58
_journal_year                    2002
_chemical_formula_structural     'Rb2 Mn P2 S6'
_chemical_formula_sum            'Mn P2 Rb2 S6'
_chemical_formula_weight         480.18
_chemical_name_systematic
;
rubidium manganese hexathiodiphosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1570(12)
_cell_length_b                   12.308(3)
_cell_length_c                   7.5610(15)
_cell_measurement_reflns_used    6144
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      1.65
_cell_volume                     567.8(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_collection       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku Corporation, 1999)'
_computing_publication_material  'Molecular Structure Corporation, 1997-1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_diffrn_measurement_device_type  'Rigaku APC8'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0549
_diffrn_reflns_av_sigmaI/netI    .0294
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5210
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    11.002
_exptl_absorpt_correction_T_max  .577
_exptl_absorpt_correction_T_min  .258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
REQABA Empirical Absorption Correction using REQABA (Jacobson, 1999)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             450
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.060
_refine_diff_density_min         -.728
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.318
_refine_ls_R_factor_all          .0600
_refine_ls_R_factor_gt           .0549
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+12.3434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1349
_refine_ls_wR_factor_ref         .1369
_reflns_number_gt                1034
_reflns_number_total             1110
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            br1335.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012558
_cod_database_fobs_code          2012558