Ferromagnetically coupled dinuclear M<sup>II</sup> complexes based on a boratriazine ligand framework.
Savard, Jamie M.; Brunet, Gabriel; Srinivasan, Anandi; Murugesu, Muralee; Brusso, Jaclyn L.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14875–14879; doi:10.1039/c8dt03145b

data_7047693
_publ_section_title
;
 Ferromagnetically coupled dinuclear M<sup>II</sup> complexes based on a
 boratriazine ligand framework.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14875
_journal_page_last               14879
_journal_paper_doi               10.1039/c8dt03145b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C24 H20 B2 F4 Fe2 N22'
_chemical_formula_sum            'C24 H20 B2 F4 Fe2 N22'
_chemical_formula_weight         825.94
_chemical_melting_point          ?
_chemical_name_common            '[Fe2(N3)2(Py2F2BTA)2(N3)2]'
_chemical_name_systematic        '[Fe2(N3)2(Py2F2BTA)2(N3)2]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-07-11 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.1280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9622(3)
_cell_length_b                   10.2305(2)
_cell_length_c                   14.0273(3)
_cell_measurement_reflns_used    6926
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.50
_cell_volume                     1640.52(6)
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_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_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7704
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.997
_diffrn_reflns_theta_min         1.781
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.747441
_exptl_absorpt_correction_T_min  0.641308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS v.2012/1 (Bruker,2012)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             832
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.319
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         7704
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0760P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4536
_reflns_number_total             7704
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03145b2.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7047693--7047694.cif.
;
_cod_database_code               7047693
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.877
_shelx_res_checksum              15943