An ordered polymorph of copper trisamarium hexaselenide, CuSm~3~Se~6~
Ijjaali, Ismail; Ibers, James A.; Acta Crystallographica Section E 60 (2004) i89–i90; doi:10.1107/S1600536804015776

data_2204094
_publ_section_title
;
 An ordered polymorph of copper trisamarium hexaselenide, CuSm~3~Se~6~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i89
_journal_page_last               i90
_journal_paper_doi               10.1107/S1600536804015776
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Cu Sm3 Se6'
_chemical_formula_structural     'Cu Sm3 Se4 (Se2)'
_chemical_formula_sum            'Cu Se6 Sm3'
_chemical_formula_weight         988.35
_chemical_name_systematic        ?
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.585(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1357(10)
_cell_length_b                   16.986(3)
_cell_length_c                   7.8957(12)
_cell_measurement_reflns_used    4189
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.99
_cell_measurement_theta_min      2.58
_cell_volume                     957.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2003)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11410
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    43.069
_exptl_absorpt_correction_T_max  0.210
_exptl_absorpt_correction_T_min  0.0291
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   ' face indexed (SHELXTL)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    6.860
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.042
_refine_diff_density_max         5.306
_refine_diff_density_min         -3.738
_refine_ls_extinction_coef       0.00117(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.04P)^2^+34P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                1976
_reflns_number_total             2435
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6023.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        957.0(2)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2204094
_cod_database_fobs_code          2204094