Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination
Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.; Stalke, Dietmar; Journal of Applied Crystallography 48 (2015) –; doi:10.1107/S1600576714022985

data_2300487
_publ_section_title
;
 Comparison of silver and molybdenum microfocus X-ray sources for
 single-crystal structure determination
;
_journal_coeditor_code           aj5242
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_paper_doi               10.1107/S1600576714022985
_journal_volume                  48
_journal_year                    2015
_chemical_formula_moiety         'Br0.09 Cl0.91 Cu6 O8 Pb'
_chemical_formula_sum            'Br0.09 Cl0.91 Cu6 O8 Pb'
_chemical_formula_weight         755.76
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.216(2)
_cell_length_b                   9.216(2)
_cell_length_c                   9.216(2)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.274
_cell_measurement_theta_min      3.021
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_computing_cell_refinement       'SAINT V7.68A'
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_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           AgK\a
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_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
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_diffrn_reflns_theta_max         65.903
_diffrn_reflns_theta_min         3.021
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    20.484
_exptl_absorpt_correction_T_max  0.3149
_exptl_absorpt_correction_T_min  0.1936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.413
_exptl_crystal_description       block
_exptl_crystal_F_000             1354
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_exptl_crystal_size_mid          0.110
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_refine_diff_density_min         -7.007
_refine_diff_density_rms         0.956
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         770
_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0381P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           2-(Ag)
_cod_original_cell_volume        782.8(5)
_cod_database_code               2300487
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_shelx_estimated_absorpt_t_max   0.260
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