BaCu(OH)3Cl: a new one-dimensional Mott insulator with a CuO2 chessboard layer
Wang, Ming-Qing; Huang, Ya-Xi; Pan, Yuanming; Mi, Jin-Xiao; New Journal of Chemistry 42 (2018) 18077–; doi:10.1039/C8NJ04266G

data_7057771
_publ_section_title
;
 BaCu(OH)3Cl: a new one-dimensional Mott insulator with a CuO2 chessboard
 layer
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18077
_journal_paper_doi               10.1039/C8NJ04266G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'Ba Cl Cu H3 O3'
_chemical_formula_weight         287.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-07-30 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.43(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1335(8)
_cell_length_b                   6.6740(13)
_cell_length_c                   9.1613(18)
_cell_measurement_reflns_used    1537
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.668
_cell_measurement_theta_min      2.260
_cell_volume                     248.56(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2011) and ATOMS (Dowty, 2004)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker Diffraction CCD area-detector'
_diffrn_measurement_method
'1265 images,\f=0, 90, 180 degree, and \D\w=0.3 degree, \c= 54.74 degree'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1537
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.668
_diffrn_reflns_theta_min         2.260
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.558
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SMART (Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.839
_exptl_crystal_description       prism
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.756
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         641
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0408P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                610
_reflns_number_total             641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04266g2.cif
_cod_data_source_block           mi
_cod_depositor_comments          'Adding full bibliography for 7057771.cif.'
_cod_database_code               7057771
_shelx_estimated_absorpt_t_min   0.255
_shelx_estimated_absorpt_t_max   0.367
_shelxl_version_number           2013-2
_shelx_res_checksum              64745
_shelx_hkl_checksum              34277