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_4349703
_publ_section_title
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 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_moiety         '0.5(C28 H16 Au2 Fe2 N14)'
_chemical_formula_sum            'C14 H8 Au Fe N7'
_chemical_formula_weight         527.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_Int_Tables_number      12
_audit_creation_date             2016-06-04
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-09-14 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.673(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5618(11)
_cell_length_b                   15.3114(18)
_cell_length_c                   10.1474(14)
_cell_measurement_reflns_used    4277
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      54.81
_cell_measurement_theta_min      7.05
_cell_volume                     1477.4(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.9733
_diffrn_measured_fraction_theta_max 0.9733
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4106
_diffrn_reflns_theta_full        26.9975
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    10.910
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.3696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             984.0
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.1980
_refine_diff_density_min         -1.5249
_refine_diff_density_rms         0.2968
_refine_ls_d_res_high            0.7828
_refine_ls_d_res_low             5.7809
_refine_ls_goodness_of_fit_ref   0.9903
_refine_ls_hydrogen_treatment    mix
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9903
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0844P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1394
_reflns_number_total             1686
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7qi00180k2.cif
_cod_data_source_block           1-298K
_cod_original_sg_symbol_H-M      'C  2/m '
_cod_database_code               4349703
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'