#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000222.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000222
loop_
_publ_author_name
'Galina S. Matouzenko'
'Nicolas Br‚fuel'
'Monique Perrin'
'Azzedine Bousseksou'
'Serguei A. Borshch'
_publ_section_title
;
Spin Crossover Iron(II) Coordination Polymer With
Zigzag Chain Structure
;
_journal_name_full               'Chemistry of Materials'
_journal_year                    2003
_chemical_formula_sum            'C30 H34 Cl2 Fe N8 O10'
_chemical_formula_weight         793.40
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 130.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.188(5)
_cell_length_b                   11.559(2)
_cell_length_c                   16.256(3)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     3320.7(12)
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'area detector'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3775
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.9041
_exptl_absorpt_correction_T_min  0.7710
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0821P)²+12.8544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                2987
_reflns_number_total             3775
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4000222
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.33339(5) 0.2500 0.02275(19) Uani 1 2 d S . .
N1 N 0.00540(15) 0.2080(2) 0.3419(2) 0.0254(5) Uani 1 1 d . . .
C1 C 0.05776(18) 0.2060(3) 0.4504(2) 0.0277(6) Uani 1 1 d . . .
H1 H 0.0965 0.2631 0.4852 0.033 Uiso 1 1 calc R . .
C2 C 0.05853(18) 0.1259(3) 0.5144(3) 0.0289(6) Uani 1 1 d . . .
H2 H 0.0978 0.1278 0.5905 0.035 Uiso 1 1 calc R . .
C3 C 0.00182(17) 0.0422(3) 0.4673(2) 0.0261(6) Uani 1 1 d . . .
C4 C -0.05125(19) 0.0424(3) 0.3541(3) 0.0314(7) Uani 1 1 d . . .
H4 H -0.0904 -0.0139 0.3171 0.038 Uiso 1 1 calc R . .
C5 C -0.0470(2) 0.1235(3) 0.2966(3) 0.0321(7) Uani 1 1 d . . .
H5 H -0.0833 0.1198 0.2201 0.039 Uiso 1 1 calc R . .
N2 N 0.11268(15) 0.3509(2) 0.3453(2) 0.0293(6) Uani 1 1 d . . .
C6 C 0.1717(2) 0.3175(3) 0.3499(3) 0.0360(8) Uani 1 1 d . . .
H6 H 0.1691 0.2599 0.3060 0.043 Uiso 1 1 calc R . .
C7 C 0.2338(2) 0.3796(4) 0.4269(3) 0.0458(9) Uani 1 1 d . . .
H7 H 0.2823 0.3739 0.4467 0.055 Uiso 1 1 calc R . .
N4 N 0.21320(16) 0.4536(3) 0.4718(3) 0.0396(7) Uani 1 1 d . . .
H4A H 0.2426 0.5038 0.5241 0.048 Uiso 1 1 calc R . .
C8 C 0.14015(18) 0.4334(3) 0.4199(3) 0.0299(7) Uani 1 1 d . . .
N3 N 0.01575(14) 0.4602(2) 0.3495(2) 0.0256(5) Uani 1 1 d . . .
C9 C 0.08851(18) 0.4950(3) 0.4269(2) 0.0273(6) Uani 1 1 d . . .
C10 C 0.1091(2) 0.5809(3) 0.5005(3) 0.0340(7) Uani 1 1 d . . .
H10 H 0.1608 0.6010 0.5559 0.041 Uiso 1 1 calc R . .
C13 C -0.03744(19) 0.5163(3) 0.3442(3) 0.0327(7) Uani 1 1 d . . .
H13 H -0.0888 0.4938 0.2906 0.039 Uiso 1 1 calc R . .
C12 C -0.0203(2) 0.6046(3) 0.4130(3) 0.0400(8) Uani 1 1 d . . .
H12 H -0.0596 0.6433 0.4057 0.048 Uiso 1 1 calc R . .
C11 C 0.0530(2) 0.6368(3) 0.4918(3) 0.0392(8) Uani 1 1 d . . .
H11 H 0.0653 0.6973 0.5404 0.047 Uiso 1 1 calc R . .
O100 O 0.31049(17) 0.6184(3) 0.6297(3) 0.0610(8) Uani 0.713(13) 1 d P A 1
H100 H 0.3070 0.6503 0.6727 0.091 Uiso 0.713(13) 1 calc PR A 1
C100 C 0.3542(3) 0.6894(5) 0.6166(6) 0.0801(17) Uani 0.713(13) 1 d P A 1
H101 H 0.3918 0.7335 0.6838 0.120 Uiso 0.713(13) 1 calc PR A 1
H102 H 0.3208 0.7453 0.5574 0.120 Uiso 0.713(13) 1 calc PR A 1
C101 C 0.3923(4) 0.6187(6) 0.5922(6) 0.063(2) Uani 0.713(13) 1 d P A 1
H10A H 0.4263 0.6670 0.5907 0.095 Uiso 0.713(13) 1 calc PR A 1
H10B H 0.3548 0.5821 0.5217 0.095 Uiso 0.713(13) 1 calc PR A 1
H10C H 0.4217 0.5589 0.6477 0.095 Uiso 0.713(13) 1 calc PR A 1
O200 O 0.31049(17) 0.6184(3) 0.6297(3) 0.0610(8) Uani 0.287(13) 1 d P A 2
H200 H 0.3074 0.6500 0.6732 0.091 Uiso 0.287(13) 1 calc PR A 2
C200 C 0.3542(3) 0.6894(5) 0.6166(6) 0.0801(17) Uani 0.287(13) 1 d P A 2
H103 H 0.3419 0.6660 0.5483 0.120 Uiso 0.287(13) 1 calc PR A 2
H104 H 0.3359 0.7698 0.6065 0.120 Uiso 0.287(13) 1 calc PR A 2
C102 C 0.42124(6) 0.6918(7) 0.6841(3) 0.101(11) Uani 0.287(13) 1 d P A 2
H10D H 0.4358 0.6886 0.7557 0.151 Uiso 0.287(13) 1 calc PR A 2
H10E H 0.4404 0.7635 0.6773 0.151 Uiso 0.287(13) 1 calc PR A 2
H10F H 0.4428 0.6253 0.6750 0.151 Uiso 0.287(13) 1 calc PR A 2
O1 O 0.17870(6) 0.83492(18) 0.66832(8) 0.1093(18) Uani 1 1 d R . .
O2 O 0.28779(6) 0.8781(2) 0.69158(16) 0.1063(16) Uani 1 1 d R . .
O3 O 0.29250(6) 0.85701(18) 0.84430(8) 0.1203(19) Uani 1 1 d R . .
Cl1 Cl 0.25770(6) 0.83351(18) 0.73776(8) 0.0410(5) Uani 0.806(5) 1 d PR B 1
O4 O 0.27070(7) 0.7070(2) 0.7406(2) 0.111(2) Uani 0.806(5) 1 d PR B 1
Cl11 Cl 0.24845(6) 0.87419(18) 0.73700(9) 0.0411(18) Uani 0.194(5) 1 d PR B 2
O41 O 0.23609(6) 0.9887(2) 0.73308(15) 0.084(7) Uani 0.194(5) 1 d PR B 2
