Ba<sub>4</sub>Ni<sub>3</sub>F<sub>14</sub>·H<sub>2</sub>O: a ferrimagnetic compound with a staircase kagomé lattice.
Wang, Yanqi; Zhao, Zhiying; Cui, Meiyan; He, Zhangzhen; Chemical communications (Cambridge, England) 59 (2023) 3870–3873; doi:10.1039/d2cc06906g

data_7131386
_publ_section_title
;
 Ba<sub>4</sub>Ni<sub>3</sub>F<sub>14</sub>&#xb7;H<sub>2</sub>O: a
 ferrimagnetic compound with a staircase kagom&#xe9; lattice.
;
_journal_issue                   26
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3870
_journal_page_last               3873
_journal_paper_doi               10.1039/d2cc06906g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'Ba4 F14 H2 Ni3 O'
_chemical_formula_weight         1009.51
_chemical_name_common            'Ba4 Ni3 F15 H2 O'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-21 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9284(2)
_cell_length_b                   12.5175(2)
_cell_length_c                   7.65000(10)
_cell_measurement_reflns_used    14269
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.0550
_cell_measurement_theta_min      1.6590
_cell_volume                     1333.77(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       'abstract diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15575
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.326
_diffrn_reflns_theta_min         2.925
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    5.027
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.312
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       0.00071(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.370
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2513
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.370
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0198P)^2^+7.5490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2472
_reflns_number_total             2513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06906g2.cif
_cod_data_source_block           x
_cod_depositor_comments          'Adding full bibliography for 7131386.cif.'
_cod_original_formula_sum        'Ba4 H2 F14 Ni3 O'
_cod_database_code               7131386
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.635
_shelx_estimated_absorpt_t_max   2.545
_shelx_res_checksum              24646
_shelx_hkl_checksum              63111