Thermal- and light-induced switchable one-dimensional rare looped-like spin crossover coordination polymer
Lan, Wenlong; Valverde-Muñoz, Francisco Javier; Dou, Yong; Hao, Xiaoyun; Muñoz, Carmen; Zhou, Zhen; Liu, Hui; Liu, Qingyun; Real Cabezos, José Antonio A; Zhang, Daopeng; Dalton Transactions  (2019) –; doi:10.1039/C9DT03285A

data_7701422
_publ_section_title
;
 Thermal- and light-induced switchable one-dimensional rare looped-like
 spin crossover coordination polymer
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03285A
_journal_year                    2019
_chemical_formula_moiety         'C38 H28 Fe N10 O4 S2, 4(C3 H7 N O)'
_chemical_formula_sum            'C50 H56 Fe N14 O8 S2'
_chemical_formula_weight         1101.06
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-02-19 deposited with the CCDC.    2019-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.455(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3667(12)
_cell_length_b                   14.6482(5)
_cell_length_c                   17.1303(9)
_cell_measurement_reflns_used    2082
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.102
_cell_measurement_theta_min      2.652
_cell_volume                     5596.2(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9718
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.9340
_exptl_absorpt_correction_T_min  0.9193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4860
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.254
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1180P)^2^+15.5176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2306
_reflns_number_gt                3116
_reflns_number_total             4860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt03285a2.cif
_cod_data_source_block           FeSRT
_cod_original_cell_volume        5596.2(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7701422