A spin-crossover iron(ii) coordination polymer with the 8-aminoquinoline ligand: synthesis, crystal structure and magnetic properties of [Fe(aqin)2(4,4?-bpy)](ClO4)2?2EtOH (aqin = 8-aminoquinoline, 4,4?-bpy = 4,4?-bipyridyl)
Genre, Caroline; Matouzenko, Galina S.; Jeanneau, Erwann; Luneau, Dominique; New Journal of Chemistry 30 (2006) 1669–; doi:10.1039/b608679a

data_7052373
_publ_section_title
;
 A spin-crossover iron(ii) coordination polymer with the
 8-aminoquinoline ligand: synthesis, crystal structure and magnetic
 properties of [Fe(aqin)2(4,4?-bpy)](ClO4)2?2EtOH (aqin =
 8-aminoquinoline, 4,4?-bpy = 4,4?-bipyridyl)
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1669
_journal_paper_doi               10.1039/b608679a
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C28 H24 Cl2 Fe1 N6 O8'
_chemical_formula_sum            'C28 H24 Cl2 Fe N6 O8'
_chemical_formula_weight         699.29
_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
_audit_creation_date             06-01-13
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 133.306(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.531(5)
_cell_length_b                   11.147(5)
_cell_length_c                   17.686(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3519(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT. Nonius (1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4169
_diffrn_reflns_theta_full        27.379
_diffrn_reflns_theta_max         27.938
_diffrn_reflns_theta_min         2.154
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_correction_T_min  0.9689
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.23
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1995
_refine_ls_R_factor_gt           0.1275
_refine_ls_shift/su_max          0.000143
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.00 0.421 0.449 -0.616E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2011
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1364
_reflns_limit_h_max              23
_reflns_limit_h_min              -32
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                1725
_reflns_number_total             4169
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.1068(8)
_oxford_structure_analysis_title 'import in C 2/c'
_cod_data_source_file            b608679a.txt
_cod_data_source_block           CRYSTALS_cif_80K
_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      'C 1 2/c 1 '
_cod_original_formula_sum        'C28 H24 Cl2 Fe1 N6 O8'
_cod_database_code               7052373