Isostructural compartmentalized spin-crossover coordination polymers for gas confinement
Calvo Galve, Néstor; Giménez-Marqués, Mónica; Palomino, Miguel; Valencia, Susana; Rey, Fernando; Mínguez Espallargas, Guillermo; Coronado, Eugenio; Inorganic Chemistry Frontiers 3 (2016) 808–; doi:10.1039/C5QI00277J

data_4349088
_publ_section_title
;
 Isostructural compartmentalized spin-crossover coordination polymers for
 gas confinement
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              808
_journal_paper_doi               10.1039/C5QI00277J
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C48 H42 B2 F8 Fe N24'
_chemical_formula_weight         1184.52
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-12-03 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.3650(10)
_cell_length_b                   10.3650(10)
_cell_length_c                   32.289(5)
_cell_measurement_reflns_used    515
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      13.1030
_cell_measurement_theta_min      3.9620
_cell_volume                     3004.2(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      240(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4179
_diffrn_reflns_av_unetI/netI     0.3636
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            24825
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         3.394
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       colorless
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.200
_refine_ls_abs_structure_details
;

 Flack x determined using 268 quotients [(I+)-(I-)]/[(I+)+(I-)]

 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).

;
_refine_ls_abs_structure_Flack   0.63(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         3571
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.4058
_refine_ls_R_factor_gt           0.2271
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1900P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4663
_refine_ls_wR_factor_ref         0.5406
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                1111
_reflns_number_total             3571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5qi00277j2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3004.2(7)
_cod_database_code               4349088
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2014-3
_shelx_res_checksum              37412
_shelx_hkl_checksum              25403