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_4002845
_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         '(Co 2+)3, (C H O2 1-)5, (Cl 1-), (H2 O)'
_chemical_formula_sum            'C5 H7 Cl Co3 O11'
_chemical_formula_weight         455.35
_chemical_name_common            Co3(HCOO)5Cl(OH2)
_chemical_name_systematic        Co3(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                   12.0903(14)
_cell_length_b                   12.0903(14)
_cell_length_c                   7.5333(9)
_cell_measurement_reflns_used    7513
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      3.33
_cell_volume                     953.65(19)
_computing_cell_refinement       'SAINT v8.37A (Bruker 2014)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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            15106
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.502
_diffrn_reflns_theta_min         1.945
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.130
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker 2014)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             669
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Flack x determined using 1700 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3876
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0263P)^2^+0.2282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0554
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                3647
_reflns_number_total             3876
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b01755_si_003.cif
_cod_data_source_block
C:\frames\guest\JTG_NI~2\work\mo_JTG_NI_059_0m_a
_cod_depositor_comments
'Adding full bibliography for 4002845--4002847.cif.'
_cod_original_cell_volume        953.7(2)
_cod_database_code               4002845
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.261
_shelx_estimated_absorpt_t_max   0.890
_shelx_res_checksum              70177
_shelx_hkl_checksum              46770