Increasing spin crossover cooperativity in 2D Hofmann-type materials with guest molecule removal.
Zenere, Katrina A.; Duyker, Samuel G.; Trzop, Elzbieta; Collet, Eric; Chan, Bun; Doheny, Patrick W.; Kepert, Cameron J.; Neville, Suzanne M.; Chemical science 9 (2018) 5623–5629; doi:10.1039/c8sc01040d

data_1549482
_publ_section_title
;
 Increasing spin crossover cooperativity in 2D Hofmann-type materials with
 guest molecule removal.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              5623
_journal_page_last               5629
_journal_paper_doi               10.1039/c8sc01040d
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C26 H20 Fe N12 Pd, 2(O)'
_chemical_formula_sum            'C26 H20 Fe N12 O2 Pd'
_chemical_formula_weight         694.79
_chemical_melting_point          ?
_chemical_name_common            '[Fe(proptrz)2Pd(CN)4].2H2O'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-11-28 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                96.424(4)
_cell_angle_beta                 97.878(4)
_cell_angle_gamma                90.090(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0836(3)
_cell_length_b                   15.1242(6)
_cell_length_c                   13.5688(6)
_cell_measurement_reflns_used    5228
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      71.4890
_cell_measurement_theta_min      5.9070
_cell_volume                     1430.70(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013), Xseed'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0662
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11871
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.999
_diffrn_reflns_theta_min         3.309
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.539
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
 Analytical numeric absorption correction using a multifaceted crystal
 model based on expressions derived by R.C. Clark & J.S. Reid.
 (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             688
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method 'solvent diffusion'
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.027
_refine_diff_density_max         1.436
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0556P)^2^+1.2121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4888
_reflns_number_total             5555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01040d2.cif
_cod_data_source_block           1-Pd-2H2O-110K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1549481--1549483.cif.
;
_cod_database_code               1549482
_title
;
Guest-Modulated Room Temperature Spin Crossover with Wide Hysteresis in a
2-D Hofmann-Type Material
;
_shelxl_version_number           2013-4