Dicaesium pentacyanotricuprate(I), Cs~2~Cu~3~(CN)~5~
Chippindale, Ann M.; Hibble, Simon J.; Pohl, Alexander H.; Bilbé, Edward J.; Acta Crystallographica Section E 62 (2006) i140–i142; doi:10.1107/S1600536806020484

data_2209397
_publ_section_title
;
 Dicaesium pentacyanotricuprate(I), Cs~2~Cu~3~(CN)~5~
;
_journal_coeditor_code           BR2008
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i140
_journal_page_last               i142
_journal_paper_doi               10.1107/S1600536806020484
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Cs2 Cu3 (C N)5'
_chemical_formula_moiety         'C5 Cu3 N5 , 2(Cs)'
_chemical_formula_structural     'Cs2 Cu3 (C N)5'
_chemical_formula_sum            'C5 Cs2 Cu3 N5'
_chemical_formula_weight         586.54
_chemical_name_systematic        'dicaesium pentacyanocuprate(I)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 91.771(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8156(9)
_cell_length_b                   8.0962(15)
_cell_length_c                   8.3890(8)
_cell_measurement_reflns_used    1341
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     1209.4(3)
_computing_cell_refinement       <i>CrysAlisPro</i>
_computing_data_collection
'<i>CrysAlisPro</i>, (Oxford Diffraction, 2006)'
_computing_data_reduction        <i>CrysAlisPro</i>
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  <i>CRYSTALS</i>
_computing_structure_refinement
'<i>CRYSTALS</i> (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9301
_diffrn_reflns_theta_full        25.619
_diffrn_reflns_theta_max         28.465
_diffrn_reflns_theta_min         2.764
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    11.131
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSPACK</i>; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0822
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0167
_refine_ls_shift/su_max          0.002553
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Modified Chebychev polynomial (Watkin, 1994; Prince, 1982)
with coefficients: 16.0 -11.9 11.5 1.63
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0204
_refine_ls_wR_factor_gt          0.0204
_refine_ls_wR_factor_ref         0.0204
_reflns_number_gt                1123
_reflns_number_total             1343
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            br2008.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209397
_cod_database_fobs_code          2209397