Ba8Co2Mn6ClO22, a quasi-1D hexagonal perovskite polytype containing new 8H-blocks
Iorgulescu, Mihaela; Kabbour, Houria; Tancret, Nathalie; Mentré, Olivier; Roussel, Pascal; Chemical Communications 46 (2010) 5271–5273; doi:10.1039/c0cc00294a

data_7111682
_publ_section_title
;
 Ba8Co2Mn6ClO22, a quasi-1D hexagonal perovskite polytype containing new
 8H-blocks
;
_journal_issue                   29
_journal_name_full               'Chemical Communications'
_journal_page_first              5271
_journal_page_last               5273
_journal_paper_doi               10.1039/c0cc00294a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'Ba8 Cl Co2 Mn6 O22'
_chemical_formula_sum            'Ba8 Cl Co2 Mn6 O22'
_chemical_formula_weight         1933.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.7207(2)
_cell_length_b                   5.7207(2)
_cell_length_c                   19.4099(10)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    293
_cell_measurement_theta_max      45.25
_cell_measurement_theta_min      3.15
_cell_volume                     550.11(4)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.9885
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            45059
_diffrn_reflns_theta_full        45.26
_diffrn_reflns_theta_max         45.42
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    19.038
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.8349
_exptl_crystal_description       irregular
_exptl_crystal_F_000             845
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.13
_refine_diff_density_min         -6.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.60
_refine_ls_goodness_of_fit_ref   3.50
_refine_ls_number_constraints    0
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                1763
_reflns_number_total             1879
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            C0CC00294Asup1.cif
_cod_data_source_block           (I)
_cod_original_formula_sum        'Ba8 Cl1 Co2 Mn6 O22'
_cod_database_code               7111682