Self-assembly of the tetrachlorido(oxalato)rhenate(iv) anion with protonated organic cations: X-ray structures and magnetic properties
Pedersen, Anders H.; Julve, Miguel; Brechin, Euan K.; Martínez-Lillo, José; CrystEngComm 19 (2017) 503–; doi:10.1039/C6CE02025A

data_7227259
_publ_section_title
;
 Self-assembly of the tetrachlorido(oxalato)rhenate(iv) anion with
 protonated organic cations: X-ray structures and magnetic properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              503
_journal_paper_doi               10.1039/C6CE02025A
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C2 Cl4 O4 Re, 2(C6 H7 N4)'
_chemical_formula_sum            'C14 H14 Cl4 N8 O4 Re'
_chemical_formula_weight         686.33
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-09-09 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                93.3640(7)
_cell_angle_beta                 92.3297(7)
_cell_angle_gamma                119.5351(6)
_cell_formula_units_Z            2
_cell_length_a                   9.8643(2)
_cell_length_b                   9.9913(2)
_cell_length_c                   12.1357(2)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.37
_cell_volume                     1035.51(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23688
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.534
_diffrn_reflns_theta_min         1.686
_exptl_absorpt_coefficient_mu    6.426
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    2.201
_exptl_crystal_description       tablet
_exptl_crystal_F_000             658
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.914
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0167
_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^)+(0.0315P)^2^+1.4230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4729
_reflns_number_total             4757
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02025a2.cif
_cod_data_source_block           eb15127
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227258--7227259.cif.
;
_cod_database_code               7227259
_shelx_estimated_absorpt_t_min   0.167
_shelx_estimated_absorpt_t_max   0.691
_shelxl_version_number           2013-4
_shelx_res_checksum              65407