A ladder-type iron(ii) coordination polymer with enhanced spin-crossover behavior
Yan, Zheng; Zhu, Long-Feng; Zhu, Lian-Wen; Meng, Yan; Hoque, Md. Najbul; Liu, Jun-Liang; Chen, Yan-Cong; Ni, Zhao-Ping; Tong, Ming-Liang; Inorganic Chemistry Frontiers 4 (2017) 921–; doi:10.1039/C7QI00180K

data_4349704
_publ_section_title
;
 A ladder-type iron(ii) coordination polymer with enhanced spin-crossover
 behavior
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              921
_journal_paper_doi               10.1039/C7QI00180K
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C14 H8 Au Fe N7'
_chemical_formula_weight         527.09
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-14 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.337(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.604(2)
_cell_length_b                   15.736(2)
_cell_length_c                   10.479(3)
_cell_measurement_reflns_used    3658
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      54.96
_cell_measurement_theta_min      6.96
_cell_volume                     1598.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type
'Rigaku R-AXIS SPIDER Image Plate diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5172
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    10.082
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.623
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                1029
_reflns_number_total             1627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qi00180k2.cif
_cod_data_source_block           1-373K
_cod_original_cell_volume        1598.6(5)
_cod_original_sg_symbol_H-M      'C  2/m '
_cod_database_code               4349704