The superconductor (Tl,Hg,Ca)~2~(Ba,Sr)~2~(Ca,Sr,Tl)Cu~2~O~7.6~
Valldor, Martin; Bryntse, Ingrid; Morawski, Andrzej; Acta Crystallographica Section C 58 (2002) i126–i128; doi:10.1107/S0108270102013148

data_2012919
_publ_section_title
;
 The superconductor (Tl,Hg,Ca)~2~(Ba,Sr)~2~(Ca,Sr,Tl)Cu~2~O~7.6~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i126
_journal_page_last               i128
_journal_paper_doi               10.1107/S0108270102013148
_journal_volume                  58
_journal_year                    2002
_chemical_formula_analytical
'Ba0.86(3) Ca0.63(2) Cu2.03(6) Hg0.79(4) Sr1.48(4) Tl1.22(4) O7.56'
_chemical_formula_structural
;
(Tl0.582 Hg0.395 Ca0.023)2 (Ba0.435 Sr0.565)2 (Sr0.36 Ca0.594 Tl0.046) Cu2
O7.56
;
_chemical_formula_sum
'Ba0.87 Ca0.64 Cu2 Hg0.79 O7.56 Sr1.49 Tl1.21'
_chemical_formula_weight         930.2
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_creation_method           JANA98
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8380(6)
_cell_length_b                   3.8380(6)
_cell_length_c                   29.145(7)
_cell_measurement_reflns_used    121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.88
_cell_measurement_theta_min      2.80
_cell_volume                     429.31(14)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe, 1996)'
_computing_data_reduction        'X-RED and X-SHAPE (Stoe, 1996)'
_computing_structure_refinement  JANA98
_computing_structure_solution    'JANA98 (Petricek & Dusek, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.0
_diffrn_measurement_device       'imaging plate system'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0079
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            1228
_diffrn_reflns_theta_max         23.88
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    55.064
_exptl_absorpt_correction_T_max  0.2099
_exptl_absorpt_correction_T_min  0.0569
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-red version 1.09 (Stoe, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.39
_refine_diff_density_min         -2.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.29
_refine_ls_goodness_of_fit_ref   2.41
_refine_ls_number_parameters     22
_refine_ls_number_reflns         138
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.0019
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.000036F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0202
_refine_ls_wR_factor_ref         0.0208
_reflns_number_gt                121
_reflns_number_total             138
_reflns_threshold_expression     'I > 3\s(I)'
_cod_data_source_file            br1382.cif
_cod_data_source_block           I
_cod_original_cell_volume        429.30(10)
_cod_database_code               2012919
_cod_database_fobs_code          2012919