Temperature-Induced Single-Crystal-to-Single-Crystal Transformations with Consequential Changes in the Magnetic Properties of Fe(III) Complexes.
Adhikary, Amit; Akhtar, Sohel; Pariyar, Anand; Batsanov, Andrei S.; Mondal, Raju; ACS omega 4 (2019) 8731–8738; doi:10.1021/acsomega.8b03400

data_4514997
_publ_section_title
;
 Temperature-Induced Single-Crystal-to-Single-Crystal Transformations with
 Consequential Changes in the Magnetic Properties of Fe(III) Complexes.
;
_journal_issue                   5
_journal_name_full               'ACS omega'
_journal_page_first              8731
_journal_page_last               8738
_journal_paper_doi               10.1021/acsomega.8b03400
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C14 H6 Fe2 N2 O13'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
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_cell_angle_beta                 90.2220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   21.6960(9)
_cell_length_c                   7.4517(3)
_cell_measurement_reflns_used    4500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      3.34
_cell_volume                     1840.23(12)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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
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_diffrn_reflns_av_unetI/netI     0.0039
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4190
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_min         1.877
_exptl_absorpt_coefficient_mu    1.653
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       Block
_exptl_crystal_F_000             1040
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0275P)^2^+3.1525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2060
_reflns_number_total             2102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b03400_si_002.cif
_cod_data_source_block           Complex_1
_cod_database_code               4514997
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              54267
_shelx_hkl_checksum              79731