From six-coordinate to eight-coordinate iron(ii) complexes with pyridyltriazolo-pyridine frameworks
Adam, Rosa; Ballesteros-Garrido, Rafael; Ferrer, Sacramento; Abarca, Belén; Ballesteros, Rafael; Real, José Antonio; Muñoz, M. Carmen; CrystEngComm 18 (2016) 7950–; doi:10.1039/C6CE01540A

data_7226539
_publ_section_title
;
 From six-coordinate to eight-coordinate iron(ii) complexes with
 pyridyltriazolo-pyridine frameworks
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7950
_journal_paper_doi               10.1039/C6CE01540A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C32 H23 Br2 F6 Fe N12 O8.5 S2'
_chemical_formula_weight         1105.41
_chemical_name_systematic        'compound 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   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-09-07 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.720(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3280(6)
_cell_length_b                   20.6970(8)
_cell_length_c                   17.7258(10)
_cell_measurement_reflns_used    5288
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      30.6260
_cell_measurement_theta_min      2.9466
_cell_volume                     4003.7(4)
_computing_cell_refinement       'CrysAlisPro 2015'
_computing_data_collection       'CrysAlisPro 2015'
_computing_data_reduction        'CrysAlisPro 2015'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'SuperNova Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32220
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.695
_diffrn_reflns_theta_min         3.097
_exptl_absorpt_coefficient_mu    2.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.41q'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.478
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         11180
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.0885
_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^)+(0.1826P)^2^+16.4468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2422
_refine_ls_wR_factor_ref         0.3225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5794
_reflns_number_total             11180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01540a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7226538--7226539.cif.'
_cod_original_formula_sum        'C32 H23 Br2 F6 Fe N12 O8.50 S2'
_cod_database_code               7226539
_shelx_estimated_absorpt_t_min   0.699
_shelx_estimated_absorpt_t_max   0.783
_shelxl_version_number           2014-1
_shelx_res_checksum              41785