Metastable β-NdCo2B2: A Triclinic Polymorph with Magnetic Ordering
Powderly, Kelly M.; Guo, Shu; Mitchell Warden, Hillary E.; Nguyen, Loi T.; Cava, R. J.; Chemistry of Materials 33 (2021) 6374–6382; doi:10.1021/acs.chemmater.1c01545

data_4004023
_publ_section_title
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 Metastable \b-NdCo2B2: A Triclinic Polymorph with Magnetic Ordering
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6374
_journal_page_last               6382
_journal_paper_doi               10.1021/acs.chemmater.1c01545
_journal_volume                  33
_journal_year                    2021
_chemical_formula_moiety         '0.25(B8 Co8 Nd4)'
_chemical_formula_sum            'B2 Co2 Nd'
_chemical_formula_weight         283.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   None
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-07-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                86.6638(10)
_cell_angle_beta                 88.7402(10)
_cell_angle_gamma                89.5149(10)
_cell_formula_units_Z            4
_cell_length_a                   5.7203(2)
_cell_length_b                   6.5460(2)
_cell_length_c                   6.7887(2)
_cell_measurement_reflns_used    2942
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      31.89
_cell_measurement_theta_min      4.61
_cell_volume                     253.705(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      299.92
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6743
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.01
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    32.689
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1322 before and 0.0167 after correction.
The Ratio of minimum to maximum transmission is 0.6569.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    7.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.760
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       0.0114(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0115P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0397
_reflns_number_gt                1092
_reflns_number_total             1226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm1c01545_si_002.cif
_cod_data_source_block           mo_kelly_ncb_1_0m
_cod_database_code               4004023
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'