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_7226538
_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            'C95 H74 B2 Cl6 Fe N16'
_chemical_formula_weight         1729.87
_chemical_name_systematic        'compound 1'
_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-2014
_audit_update_record
;
2016-09-07 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                86.503(3)
_cell_angle_beta                 76.211(3)
_cell_angle_gamma                69.422(3)
_cell_formula_units_Z            2
_cell_length_a                   14.0950(5)
_cell_length_b                   15.6670(5)
_cell_length_c                   21.1820(8)
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_cell_measurement_temperature    120(1)
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_cell_measurement_theta_min      2.9146
_cell_volume                     4251.6(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'SuperNova Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49232
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.057
_diffrn_reflns_theta_min         2.920
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.41q'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       prismatic
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_exptl_crystal_size_mid          0.040
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_refine_diff_density_max         1.663
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2557
_refine_ls_wR_factor_ref         0.3255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12389
_reflns_number_total             21688
_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_database_code               7226538
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.983
_shelxl_version_number           2014-1
_shelx_res_checksum              55237