Unprecedented hetero-bimetallic three-dimensional spin crossover coordination polymer based on the tetrahedral [Hg(SeCN)4]2- building block
Lan, Wenlong; Valverde-Muñoz, Francisco Javier; Hao, Xiaoyun; Dou, Yong; Muñoz, Carmen; Zhou, Zhen; Liu, Hui; Liu, Qingyun; Real Cabezos, José Antonio A; Zhang, Daopeng; Chemical Communications  (2019) –; doi:10.1039/C9CC01291E

data_7123113
_publ_section_title
;
 Unprecedented hetero-bimetallic three-dimensional spin crossover
 coordination polymer based on the tetrahedral [Hg(SeCN)4]2- building
 block
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01291E
_journal_year                    2019
_chemical_formula_moiety         'C16 H12 Fe Hg N6 Se4'
_chemical_formula_sum            'C16 H12 Fe Hg N6 Se4'
_chemical_formula_weight         860.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-04 deposited with the CCDC.    2019-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.9098(9)
_cell_length_b                   20.5604(11)
_cell_length_c                   36.051(2)
_cell_measurement_reflns_used    2081
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.190
_cell_measurement_theta_min      2.781
_cell_volume                     9569.0(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXL(Sheldrick, 2014)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            5683
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.352
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    13.115
_exptl_absorpt_correction_T_max  0.326
_exptl_absorpt_correction_T_min  0.106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_description       block
_exptl_crystal_F_000             6272
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.621
_refine_diff_density_min         -1.547
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2116
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+586.2122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1746
_reflns_number_total             2116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01291e2.cif
_cod_data_source_block           se-bpelt
_cod_original_cell_volume        9569.1(10)
_cod_database_code               7123113
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.106
_shelx_estimated_absorpt_t_max   0.326
_shelx_res_checksum              10552
_shelx_fab_checksum              80304