Using High Pressure to Prepare Polymorphs of the Ba2Co1-xZnxS3 (0 <= x <= 1.0) Compounds
Francesco Mezzadri; Edmondo Gilioli; Gianluca Calestani; Andrea Migliori; Mark R. Harrison; David A. Headspith; M. Grazia Francesconi; Inorganic Chemistry 51 (2012) 397–404; doi:10.1021/ic201773e

data_4327811
_publ_contact_author
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 Prof. Gianluca Calestani
 Universit\'a degli Studi di Parma
 Dipartimento di Chimica Generale ed Inorganica
 Chimica Analitica, Chimica Fisica
 Viale G. P. Usberti 17/A
 I-43100 Parma
 Italy
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_publ_section_title
;
 Using High Pressure to Prepare Polymorphs of the Ba2Co1-xZnxS3 (0 <= x <=
 1.0) Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              397
_journal_page_last               404
_journal_paper_doi               10.1021/ic201773e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Ba2 Co0.38 S3 Zn0.62'
_chemical_formula_sum            'Ba2 Co0.38 S3 Zn0.62'
_chemical_formula_weight         433.80
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7577(8)
_cell_length_b                   16.9725(15)
_cell_length_c                   4.2528(4)
_cell_measurement_reflns_used    211
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.12
_cell_measurement_theta_min      8.38
_cell_volume                     632.14(10)
_computing_cell_refinement       APEX-II
_computing_data_collection       'APEX-II (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_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  0.1165
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            8833
_diffrn_reflns_theta_full        28.78
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.345
_exptl_absorpt_correction_T_max  0.528
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.550
_exptl_crystal_description       plate
_exptl_crystal_F_000             755.5
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.959
_refine_diff_density_min         -1.889
_refine_diff_density_rms         0.390
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                703
_reflns_number_total             929
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic201773e_si_001_3.cif
_cod_data_source_block           ba2zn05co05s3
_cod_database_code               4327811