Valence directed binding mode of [2 × 2] iron grids of an unsymmetrical picolinic hydrazone based ligand
Hossain, Sayed Muktar; Lakma, Avinash; Pradhan, Rabindra Nath; Demeshko, Serhiy; Singh, Akhilesh Kumar; Dalton Transactions 46 (2017) 12612–12618; doi:10.1039/C7DT02433A

data_1546808
_publ_section_title
;
 Valence directed binding mode of [2 \\times 2] iron grids of an
 unsymmetrical picolinic hydrazone based ligand
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              12612
_journal_page_last               12618
_journal_paper_doi               10.1039/C7DT02433A
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C68 H58 B2 F8 Fe4 N14 O16'
_chemical_formula_weight         1724.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-16 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.7707(16)
_cell_length_b                   28.016(3)
_cell_length_c                   29.924(3)
_cell_measurement_reflns_used    16711
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.04
_cell_volume                     14060(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1577
_diffrn_reflns_av_unetI/netI     0.1163
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            129128
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.013
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.910
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       Block
_exptl_crystal_F_000             7024
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.797
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         16711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1541
_refine_ls_R_factor_gt           0.0733
_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^)+(0.0634P)^2^+38.2427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9587
_reflns_number_total             16711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02433a2.cif
_cod_data_source_block           2
_cod_database_code               1546808
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              87264