#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:39:57 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230218 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/77/7057771.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7057771
loop_
_publ_author_name
'Wang, Ming-Qing'
'Huang, Ya-Xi'
'Pan, Yuanming'
'Mi, Jin-Xiao'
_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,φ=0, 90, 180 degree, and Δω=0.3 degree, χ= 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/[σ²(Fo²)+(0.0408P)²]
 where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.255
_shelx_estimated_absorpt_t_max   0.367
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ba1 Ba 0.18325(8) 0.2500 0.31122(3) 0.01652(15) Uani 1 2 d S T P
Cu1 Cu 0.5000 0.5000 0.0000 0.01209(19) Uani 1 2 d S . P
Cl1 Cl 0.7901(3) 0.2500 0.58185(15) 0.0152(3) Uani 1 2 d S T P
O1 O 0.2384(11) 0.2500 0.0041(5) 0.0152(9) Uani 1 2 d DS T P
O2 O 0.6385(8) 0.4696(5) 0.2069(3) 0.0161(6) Uani 1 1 d D . .
H1 H 0.127(17) 0.2500 -0.080(4) 0.04(3) Uiso 1 2 d DS . P
H2 H 0.668(15) 0.585(5) 0.239(7) 0.05(2) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Ba1 O2 65.94(13) . 4_565
O2 Ba1 O2 139.28(12) . 4_465
O2 Ba1 O2 99.76(10) 4_565 4_465
O2 Ba1 O2 99.76(10) . 1_455
O2 Ba1 O2 139.28(12) 4_565 1_455
O2 Ba1 O2 65.44(13) 4_465 1_455
O2 Ba1 O1 57.74(9) . .
O2 Ba1 O1 57.74(9) 4_565 .
O2 Ba1 O1 82.09(10) 4_465 .
O2 Ba1 O1 82.09(10) 1_455 .
O2 Ba1 Cl1 76.96(7) . .
O2 Ba1 Cl1 76.96(7) 4_565 .
O2 Ba1 Cl1 139.42(7) 4_465 .
O2 Ba1 Cl1 139.42(7) 1_455 .
O1 Ba1 Cl1 124.89(9) . .
O2 Ba1 Cl1 139.48(7) . 1_455
O2 Ba1 Cl1 139.48(7) 4_565 1_455
O2 Ba1 Cl1 76.55(7) 4_465 1_455
O2 Ba1 Cl1 76.55(7) 1_455 1_455
O1 Ba1 Cl1 154.54(9) . 1_455
Cl1 Ba1 Cl1 80.57(4) . 1_455
O2 Ba1 Cl1 129.37(7) . 3_656
O2 Ba1 Cl1 65.71(7) 4_565 3_656
O2 Ba1 Cl1 64.03(7) 4_465 3_656
O2 Ba1 Cl1 126.91(7) 1_455 3_656
O1 Ba1 Cl1 105.84(2) . 3_656
Cl1 Ba1 Cl1 78.50(2) . 3_656
Cl1 Ba1 Cl1 77.07(2) 1_455 3_656
O2 Ba1 Cl1 65.71(7) . 3_666
O2 Ba1 Cl1 129.37(7) 4_565 3_666
O2 Ba1 Cl1 126.91(7) 4_465 3_666
O2 Ba1 Cl1 64.03(7) 1_455 3_666
O1 Ba1 Cl1 105.84(2) . 3_666
Cl1 Ba1 Cl1 78.50(3) . 3_666
Cl1 Ba1 Cl1 77.07(2) 1_455 3_666
Cl1 Ba1 Cl1 147.72(5) 3_656 3_666
O2 Ba1 Cu1 66.96(7) . 2_645
O2 Ba1 Cu1 28.70(6) 4_565 2_645
O2 Ba1 Cu1 82.70(7) 4_465 2_645
O2 Ba1 Cu1 110.82(6) 1_455 2_645
O1 Ba1 Cu1 31.74(5) . 2_645
Cl1 Ba1 Cu1 104.95(3) . 2_645
Cl1 Ba1 Cu1 152.574(10) 1_455 2_645
Cl1 Ba1 Cu1 77.80(2) 3_656 2_645
Cl1 Ba1 Cu1 130.25(2) 3_666 2_645
O2 Ba1 Cu1 28.70(6) . .
O2 Ba1 Cu1 66.96(7) 4_565 .
O2 Ba1 Cu1 110.82(6) 4_465 .
O2 Ba1 Cu1 82.70(7) 1_455 .
O1 Ba1 Cu1 31.74(5) . .
Cl1 Ba1 Cu1 104.95(3) . .
Cl1 Ba1 Cu1 152.574(10) 1_455 .
Cl1 Ba1 Cu1 130.25(2) 3_656 .
Cl1 Ba1 Cu1 77.80(2) 3_666 .
Cu1 Ba1 Cu1 53.008(15) 2_645 .
O2 Ba1 Ba1 40.28(7) . 1_655
O2 Ba1 Ba1 40.28(7) 4_565 1_655
O2 Ba1 Ba1 140.05(7) 4_465 1_655
O2 Ba1 Ba1 140.05(7) 1_455 1_655
O1 Ba1 Ba1 75.08(9) . 1_655
Cl1 Ba1 Ba1 49.81(3) . 1_655
Cl1 Ba1 Ba1 130.38(3) 1_455 1_655
Cl1 Ba1 Ba1 91.10(2) 3_656 1_655
Cl1 Ba1 Ba1 91.10(2) 3_666 1_655
Cu1 Ba1 Ba1 60.78(2) 2_645 1_655
Cu1 Ba1 Ba1 60.78(2) . 1_655
O2 Cu1 O2 180.0 3_665 .
O2 Cu1 O1 92.39(15) 3_665 .
O2 Cu1 O1 87.61(15) . .
O2 Cu1 O1 87.61(15) 3_665 3_665
O2 Cu1 O1 92.39(15) . 3_665
O1 Cu1 O1 180.0 . 3_665
O2 Cu1 Ba1 136.78(10) 3_665 .
O2 Cu1 Ba1 43.22(10) . .
O1 Cu1 Ba1 49.14(11) . .
O1 Cu1 Ba1 130.86(11) 3_665 .
O2 Cu1 Ba1 43.22(10) 3_665 3_665
O2 Cu1 Ba1 136.78(10) . 3_665
O1 Cu1 Ba1 130.85(11) . 3_665
O1 Cu1 Ba1 49.14(11) 3_665 3_665
Ba1 Cu1 Ba1 180.0 . 3_665
Ba1 Cl1 Ba1 80.57(4) . 1_655
Ba1 Cl1 Ba1 101.50(3) . 3_666
Ba1 Cl1 Ba1 102.93(2) 1_655 3_666
Ba1 Cl1 Ba1 101.50(2) . 3_656
Ba1 Cl1 Ba1 102.93(2) 1_655 3_656
Ba1 Cl1 Ba1 147.72(5) 3_666 3_656
Cu1 O1 Cu1 113.8(2) . 2_645
Cu1 O1 Ba1 99.11(13) . .
Cu1 O1 Ba1 99.11(13) 2_645 .
Cu1 O1 H1 101(3) . .
Cu1 O1 H1 101(3) 2_645 .
Ba1 O1 H1 142(6) . .
Cu1 O2 Ba1 108.07(13) . .
Cu1 O2 Ba1 119.55(14) . 1_655
Ba1 O2 Ba1 99.76(10) . 1_655
Cu1 O2 H2 105(5) . .
Ba1 O2 H2 116(4) . .
Ba1 O2 H2 109(5) 1_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O2 2.693(3) .
Ba1 O2 2.693(3) 4_565
Ba1 O2 2.712(3) 4_465
Ba1 O2 2.712(3) 1_455
Ba1 O1 2.864(4) .
Ba1 Cl1 3.1917(18) .
Ba1 Cl1 3.2012(15) 1_455
Ba1 Cl1 3.4739(7) 3_656
Ba1 Cl1 3.4739(7) 3_666
Ba1 Cu1 3.7388(8) 2_645
Ba1 Cu1 3.7388(8) .
Ba1 Ba1 4.1335(8) 1_655
Cu1 O2 1.889(3) 3_665
Cu1 O2 1.889(3) .
Cu1 O1 1.992(2) .
Cu1 O1 1.992(2) 3_665
Cu1 Ba1 3.7389(8) 3_665
Cl1 Ba1 3.2011(15) 1_655
Cl1 Ba1 3.4739(7) 3_666
Cl1 Ba1 3.4739(7) 3_656
O1 Cu1 1.992(2) 2_645
O1 H1 0.82(2) .
O2 Ba1 2.712(3) 1_655
O2 H2 0.83(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 Cl1 0.83(2) 2.93(5) 3.410(3) 119(5) 3_666
