Polymorphisms in M2+AlF5(H2O)7 (M2+ = Fe2+, Co2+, or Ni2+): Syntheses, Crystal Structures, and Characterization of New Mixed Metal Fluoride Hydrates
Seo, Jun Min; Jo, Hongil; Choi, Myung Ho; Ok, Kang Min; Chang, Hong Young; Kim, Sun Woo; Crystals 14 (2024) 197–; doi:10.3390/cryst14020197

data_1571109
_publ_section_title
;
 Polymorphisms in M2+AlF5(H2O)7 (M2+ = Fe2+, Co2+, or Ni2+): Syntheses,
 Crystal Structures, and Characterization of New Mixed Metal Fluoride
 Hydrates
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              197
_journal_paper_doi               10.3390/cryst14020197
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'Al F5 Fe H14 O7'
_chemical_formula_weight         303.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 100.154(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9180(7)
_cell_length_b                   13.8020(7)
_cell_length_c                   6.5210(4)
_cell_measurement_reflns_used    7442
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.95
_cell_volume                     967.26(10)
_computing_cell_refinement       'SAINT V8.38A integration software'
_computing_data_collection       'Bruker APEX3 software'
_computing_data_reduction        'Bruker APEX3 software'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.559
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.559
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            13846
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.559
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.329
_diffrn_reflns_theta_min         2.402
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         921
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0361P)^2^+7.3847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                785
_reflns_number_total             921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Total_final.cif
_cod_data_source_block           CHO_FeAl_0ma_a
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1571109
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              65024
_shelx_hkl_checksum              66844