Thermal and light-induced spin-transitions in iron(ii) complexes of 2,6-bis(4-halopyrazolyl)pyridines: the influence of polymorphism on a spin-crossover compound
Pritchard, Ruth; Lazar, Hanane; Barrett, Simon A.; Kilner, Colin A.; Asthana, Saket; Carbonera, Chiara; Létard, Jean-François; Halcrow, Malcolm A.; Dalton Transactions  (2009) 6656–6666; doi:10.1039/b907094j

data_7001849
_publ_section_title
;
 Thermal and light-induced spin-transitions in iron(ii) complexes of
 2,6-bis(4-halopyrazolyl)pyridines: the influence of polymorphism on a
 spin-crossover compound
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              6656
_journal_page_last               6666
_journal_paper_doi               10.1039/b907094j
_journal_year                    2009
_chemical_formula_moiety         'C11 H7 Cl2 N5'
_chemical_formula_sum            'C11 H7 Cl2 N5'
_chemical_formula_weight         280.12
_chemical_name_systematic
;
2,6-bis(4-chloropyrazol-1-yl)pyridine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.231(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.329(3)
_cell_length_b                   3.8130(7)
_cell_length_c                   20.215(3)
_cell_measurement_reflns_used    2650
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.90
_cell_measurement_theta_min      2.88
_cell_volume                     1220.0(4)
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2007'
_computing_data_collection       'APEX 2 software, Bruker Nonius 2007'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14836
_diffrn_reflns_theta_full        29.35
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2002). SADABS v. 2.03. University of
G/ottingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+2.0231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                1899
_reflns_number_total             3276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907094j.txt
_cod_data_source_block           rpppcl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7001849