Novel Iron(II) Microporous Spin-Crossover Coordination Polymers with Enhanced Pore Size
Francisco J. Muñoz-Lara; Ana B. Gaspar; M. Carmen Muñoz; Vadim Ksenofontov; José Antonio Real; Inorganic Chemistry 52 (2013) 3–5; doi:10.1021/ic301639r

data_4331638
_publ_section_title
;
 Novel Iron(II) Microporous Spin-Crossover Coordination Polymers with
 Enhanced Pore Size
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3
_journal_page_last               5
_journal_paper_doi               10.1021/ic301639r
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C34 H18 Fe N7 O1.5 Pt'
_chemical_formula_weight         799.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   7.1407(6)
_cell_length_b                   7.1407(6)
_cell_length_c                   20.489(4)
_cell_measurement_temperature    120(1)
_cell_volume                     1044.7(2)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACH'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.900
_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  0.0916
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3773
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    3.721
_exptl_absorpt_correction_T_max  0.9293
_exptl_absorpt_correction_T_min  0.8654
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical absorption correction:XABS2'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             387
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.884
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.518
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1985P)^2^+17.8657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2055
_refine_ls_wR_factor_ref         0.2112
_reflns_number_gt                796
_reflns_number_total             829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301639r_si_002.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C34 H18 Fe N7 O1.50 Pt'
_cod_database_code               4331638