Mn2CoReO6: A Robust Multisublattice Antiferromagnetic Perovskite with Small A-Site Cations
Frank , Corey E.; McCabe, Emma; Orlandi, Fabio; Manuel, Pascal; Tan, Xiaoyan; Deng, Zheng; Croft, Mark; Cascos, Vanessa Amelia; Emge, Thomas J.; Feng, Hai; Lapidus, Saul H.; Jin, Changqing; Wu, Meixia; Li, Man-Rong; Ehrlich, Steven N.; Khalid, Syed; Quackenbush, Nicholas F.; Yu, Shuang; Walker, David; Greenblatt, Martha; Chemical Communications  (2019) –; doi:10.1039/C9CC00038K

data_7123012
_publ_section_title
;
 Mn2CoReO6: A Robust Multisublattice Antiferromagnetic Perovskite with
 Small A-Site Cations
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00038K
_journal_year                    2019
_chemical_formula_sum            'Co Mn2 O6 Re'
_chemical_formula_weight         451.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-12 deposited with the CCDC.    2019-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.9627(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2356(2)
_cell_length_b                   5.3536(2)
_cell_length_c                   7.6330(3)
_cell_measurement_reflns_used    4324
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      65.41
_cell_measurement_theta_min      4.65
_cell_volume                     213.948(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5485
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.267
_diffrn_reflns_theta_min         4.651
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    37.715
_exptl_absorpt_correction_T_max  0.1816
_exptl_absorpt_correction_T_min  0.0722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.001
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.928
_refine_diff_density_min         -2.899
_refine_diff_density_rms         0.369
_refine_ls_extinction_coef       0.0061(3)
_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   0.705
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1774
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      0.686
_refine_ls_R_factor_all          0.0364
_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^)+(0.0100P)^2^+6.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1391
_reflns_number_total             1774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00038k2.cif
_cod_data_source_block           CoMn2ReO6_P21n_final
_cod_database_code               7123012
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.314
_shelx_estimated_absorpt_t_max   0.704
_shelx_res_checksum              40227