NaCl/KCl Flux Single Crystal Growth and Crystal Structure of the New Quaternary Mixed-Metal Pnictide: BaCuZn3As3
Tadashi C. Ozawa; Susan M. Kauzlarich; Inorganic Chemistry 42 (2003) 3183–3186; doi:10.1021/ic034061k

data_4313666
_publ_section_title
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 NaCl/KCl Flux Single Crystal Growth and Crystal Structure of the New
 Quaternary Mixed-Metal Pnictide: BaCuZn3As3
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3183
_journal_page_last               3186
_journal_paper_doi               10.1021/ic034061k
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'As3 Ba Cu0.96 Zn3.04'
_chemical_formula_weight         621.82
_chemical_name_common            BaCuZn3As3
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.2277(3)
_cell_length_b                   12.9700(11)
_cell_length_c                   12.0118(10)
_cell_measurement_reflns_used    1652
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      31.459
_cell_measurement_theta_min      4.626
_cell_volume                     658.65(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    CrystalMaker4
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \W
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9266
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         3.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    34.674
_exptl_absorpt_correction_T_max  0.8189
_exptl_absorpt_correction_T_min  0.0491
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.03'
_exptl_crystal_colour            'dark silver'
_exptl_crystal_density_diffrn    6.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin rectangular plate'
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.161
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.358
_refine_ls_extinction_coef       0.00020(10)
_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   1.060
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         616
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+6.5112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0504
_reflns_number_gt                537
_reflns_number_total             616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034061ksi20030307_125109.cif
_cod_data_source_block           to046
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
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_cod_database_code               4313666