APdCu(Se2)(Se3) (A = K and Rb): New Quaternary Copper Palladium Polyselenides with Unusual Metal-Selenium Coordination
Xuean Chen; Kieran J. Dilks; Xiaoying Huang; Jing Li; Inorganic Chemistry 42 (2003) 3723–3727; doi:10.1021/ic0340130

data_4313762
_publ_contact_author             'Li Jing'
_publ_contact_author_address
;
Department of Chemistry and Chemical Biology,
Rutgers University,
Piscataway, NJ 08854, USA
;
_publ_contact_author_email       jingli@rutchem.rutgers.edu
_publ_contact_author_fax         +1(732)445-5312
_publ_contact_author_phone       +1(732)445-2774
_publ_section_title
;
 APdCu(Se2)(Se3) (A = K and Rb): New Quaternary Copper Palladium
 Polyselenides with Unusual Metal-Selenium Coordination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3723
_journal_page_last               3727
_journal_paper_doi               10.1021/ic0340130
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         KPdCuSe2Se3
_chemical_formula_sum            'Cu K Pd Se5'
_chemical_formula_weight         603.84
_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_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1450(10)
_cell_length_b                   7.2680(10)
_cell_length_c                   8.865(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.36
_cell_measurement_theta_min      7.89
_cell_volume                     386.68(13)
_computing_cell_refinement       CAD4/PC
_computing_data_collection       CAD4/PC
_computing_data_reduction        XCAD4/PC
_computing_molecular_graphics    'SCHAKAL 92'
_computing_publication_material  'WORD7.0 Windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            886
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        +-2.5
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  15000S
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    29.037
_exptl_absorpt_correction_T_max  0.9940
_exptl_absorpt_correction_T_min  0.7100
_exptl_absorpt_correction_type   'empirical psi scans'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    5.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column-like
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.446
_refine_diff_density_min         -1.949
_refine_diff_density_rms         0.307
_refine_ls_extinction_coef       0.0022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+1.4916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                649
_reflns_number_total             822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0340130si20030108_030240_1.cif
_cod_data_source_block           compound#1_kd1-187a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+1.4916P] 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^)+(0.0430P)^2^+1.4916P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        386.68(12)
_cod_database_code               4313762