Room-temperature spin crossover and Langmuir-Blodgett film formation of an iron(II) triazole complex featuring a long alkyl chain substituent: the tail that wags the dog.
Kitchen, Jonathan A.; White, Nicholas G.; Gandolfi, Claudio; Albrecht, Martin; Jameson, Guy N. L.; Tallon, Jeffery L.; Brooker, Sally; Chemical communications (Cambridge, England) 46 (2010) 6464–6466; doi:10.1039/c0cc01008a

data_7112810
_publ_section_title
;
 Room-temperature spin crossover and Langmuir-Blodgett film formation of
 an iron(II) triazole complex featuring a long alkyl chain substituent:
 the tail that wags the dog.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6464
_journal_page_last               6466
_journal_paper_doi               10.1039/c0cc01008a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C28 H41 N5'
_chemical_formula_weight         447.66
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.188(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   65.021(8)
_cell_length_b                   4.6519(4)
_cell_length_c                   17.505(2)
_cell_measurement_reflns_used    3201
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      23.702
_cell_measurement_theta_min      2.327
_cell_volume                     5109.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       80
_diffrn_reflns_limit_h_min       -80
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31132
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         0.65
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.8467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE(Bruker, 2004)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.0061(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0767
_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^)+(0.0890P)^2^+1.9809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                3566
_reflns_number_total             5212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc01008a.txt
_cod_data_source_block           jakc16dpt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7112810