Pressure induced enhancement of the magnetic ordering temperature in rhenium(IV) monomers
Christopher H. Woodall; Gavin A. Craig; Alessandro Prescimone; Martin Misek; Joan Cano; Juan Faus; Michael R. Probert; Simon Parsons; Stephen Moggach; Jose Martinez-Lillo; Mark Murrie; Konstantin V. Kamenev; Euan K. Brechin; Nature Communications 7 (2017) 13870–; doi:10.1038/ncomms13870

data_1547955
_publ_section_title
;
 Pressure induced enhancement of the magnetic ordering temperature in
 rhenium(IV) monomers
;
_journal_name_full               'Nature Communications'
_journal_page_first              13870
_journal_paper_doi               10.1038/ncomms13870
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C8 H6 Br4 N4 Re'
_chemical_formula_sum            'C8 H6 Br4 N4 Re'
_chemical_formula_weight         664.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 92.250(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8730(10)
_cell_length_b                   12.7780(9)
_cell_length_c                   10.3459(10)
_cell_measurement_reflns_used    2794
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.77
_cell_volume                     1172.11(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.418
_diffrn_measured_fraction_theta_max 0.476
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.418
_diffrn_reflns_Laue_measured_fraction_max 0.476
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4857
_diffrn_reflns_point_group_measured_fraction_full 0.389
_diffrn_reflns_point_group_measured_fraction_max 0.445
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         24.768
_diffrn_reflns_theta_min         2.796
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.982
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1403 before and 0.0887 after correction.
The Ratio of minimum to maximum transmission is 0.4713.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.763
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details
;
 Flack x determined using 719 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1793
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0198P)^2^+24.0358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0777
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    0.358
_reflns_Friedel_fraction_max     0.411
_reflns_number_gt                1711
_reflns_number_total             1793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ReBr4bpym3.64GPa.cif
_cod_data_source_block           rebr4(bpym)@3.64gpa
_cod_database_code               1547955
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.03) H8(0.023) H7(0.034) H6(0.028) H5(0.044) H4(0.031)
 H9(0.029) H16(0.035) H15(0.026) H12(0.024) H13(0.02) H14(0.049)
 Fixed X: H1(0.8605) H8(0.7582) H7(0.6581) H6(0.852) H5(0.9496) H4(0.9465)
 H9(0.6583) H16(0.73) H15(0.8047) H12(0.5844) H13(0.5591) H14(0.6129)
 Fixed Y: H1(-0.0348) H8(-0.2011) H7(-0.2548) H6(0.0375) H5(0.201) H4(0.2603)
 H9(0.6195) H16(0.7938) H15(0.8626) H12(0.3319) H13(0.4022) H14(0.5775)
 Fixed Z: H1(0.2266) H8(0.2435) H7(0.4364) H6(0.9425) H5(0.896) H4(0.6839) H9(-
 0.2809) H16(-0.2637) H15(-0.0638) H12(0.1871) H13(0.3919) H14(0.4293)
;
_shelx_res_checksum              74348
_shelx_hkl_checksum              32359
_olex2_submission_special_instructions 'No special instructions were received'