Thermal, pressure and light induced spin transition in the two-dimensional coordination polymer {Fe(pmd)2[Cu(CN)2]2}
Agustí, Gloria; Thompson, Amber L.; Gaspar, Ana B.; Muñoz, M. Carmen; Goeta, Andrés E.; Rodríguez-Velamazán, José Alberto; Castro, Miguel; Burriel, Ramón; Real, José Antonio; Dalton Transactions  (2008) 642–649; doi:10.1039/b711834a

data_7003099
_publ_section_title
;
 Thermal, pressure and light induced spin transition in the
 two-dimensional coordination polymer {Fe(pmd)2[Cu(CN)2]2}
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              642
_journal_page_last               649
_journal_paper_doi               10.1039/b711834a
_journal_year                    2008
_chemical_formula_moiety         'C12 H8 Cu2 Fe N8'
_chemical_formula_sum            'C12 H8 Cu2 Fe N8'
_chemical_formula_weight         447.19
_chemical_melting_point          ?
_chemical_name_common            Fe(Pmd)2(Cu(CN)2)2
_chemical_name_systematic
;
Fe(Pmd)2[Cu(CN)2]2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.102(3)
_cell_angle_beta                 108.500(4)
_cell_angle_gamma                99.272(4)
_cell_formula_units_Z            1
_cell_length_a                   6.7584(12)
_cell_length_b                   8.0796(15)
_cell_length_c                   7.9862(15)
_cell_measurement_reflns_used    1189
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      51.859
_cell_measurement_theta_min      5.933
_cell_volume                     370.06(12)
_computing_cell_refinement       'SMART-NT V6.1 (Bruker, 2000)'
_computing_data_collection       'SMART-NT V6.1 (Bruker, 2000)'
_computing_data_reduction        'SMART-NT V6.1 (Bruker, 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker ProteumM with Bede Microsource'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'micro-focus X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3927
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    3.824
_exptl_absorpt_correction_T_max  0.8939
_exptl_absorpt_correction_T_min  0.8030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G.M.Sheldrick, 1998)'
_exptl_crystal_colour            clear_intense_yellow
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                1395
_reflns_number_total             1939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711834a.txt
_cod_data_source_block           180k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003099