A Series of Chiral, Polar, Homospin Topological Ferrimagnets: M3(OOCH)5Cl(OH2) (M = Fe, Co, Ni)
Greenfield, Joshua T.; Unger, Colin D.; Chen, Michael; Izquierdo, Nezhueyotl; Woo, Katherine E.; Garlea, V. Ovidiu; Kamali, Saeed; Kovnir, Kirill; Chemistry of Materials 29 (2017) 7716–; doi:10.1021/acs.chemmater.7b01755

data_4002847
_publ_section_title
;
 A Series of Chiral, Polar, Homospin Topological Ferrimagnets:
 M3(OOCH)5Cl(OH2) (M = Fe, Co, Ni)
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7716
_journal_paper_doi               10.1021/acs.chemmater.7b01755
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         '(Fe 2+)3, (C H O2 1-)5, (Cl 1-), (H2 O)'
_chemical_formula_sum            'C5 H7 Cl Fe3 O11'
_chemical_formula_weight         446.11
_chemical_name_common            Fe3(HCOO)5Cl(OH2)
_chemical_name_systematic        Fe3(HCOO)5Cl(OH2)
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   12.2116(3)
_cell_length_b                   12.2116(3)
_cell_length_c                   7.5739(2)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      3.31
_cell_volume                     978.13(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker 2013)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker 2016)'
_computing_data_reduction        'SAINT v8.34A (Bruker 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XS 2013/1 (Bruker 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21306
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.530
_diffrn_reflns_theta_min         3.308
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.548
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 1685 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0520
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3714
_reflns_number_total             4006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b01755_si_002.cif
_cod_data_source_block
C:\Users\Josh\Desktop\test\Fe3(HCOO)5Cl(OH2)_P31
_cod_depositor_comments
'Adding full bibliography for 4002845--4002847.cif.'
_cod_original_cell_volume        978.13(5)
_cod_database_code               4002847
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.722
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              66992
_shelx_hkl_checksum              92031