#------------------------------------------------------------------------------
#$Date: 2022-11-28 12:16:08 +0200 (Mon, 28 Nov 2022) $
#$Revision: 279604 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/62/8106283.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_8106283
loop_
_publ_author_name
'Zuo, Jian'
_publ_section_title
;
 Crystal structure of bis(acetonitrile)-diaqua-dichloridoiron(II),
 C4H10Cl2N2O2Fe
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              751
_journal_page_last               752
_journal_paper_doi               10.1515/ncrs-2018-0109
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C4 H10 Cl2 Fe N2 O2'
_chemical_formula_sum            'C4 H10 Cl2 Fe N2 O2'
_chemical_formula_weight         244.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.840(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8501(10)
_cell_length_b                   7.8289(10)
_cell_length_c                   8.2974(17)
_cell_measurement_reflns_used    1449
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.735
_cell_measurement_theta_min      2.619
_cell_volume                     505.17(14)
_computing_cell_refinement       'Bruker SAINT[1]'
_computing_data_collection       'Bruker APEX2[1]'
_computing_data_reduction        'Bruker SAINT[1]'
_computing_molecular_graphics    'SHELXTL-2014/7 (Sheldrick, 2014)[2,3]'
_computing_publication_material  'SHELXTL-2014/7 (Sheldrick, 2014)[2,3]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)[2,3]'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)[2,3]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2290
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.594
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SMART APEX2, Bruker AXS Inc., Version 1.22
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       block
_exptl_crystal_F_000             393
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.036(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0637P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1237
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                702
_reflns_number_total             883
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0109_suppl.cif
_cod_data_source_block           071111e
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106283
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.5000 0.0000 0.0281(4) Uani 1 2 d S . P . .
Cl1 Cl -0.18298(11) 0.75902(11) -0.01789(11) 0.0341(4) Uani 1 1 d . . . . .
O1 O 0.0246(5) 0.5157(3) -0.2459(4) 0.0438(8) Uani 1 1 d . . . . .
H1A H -0.0621 0.5618 -0.3017 0.053 Uiso 1 1 d R U . . .
H1B H 0.0459 0.4196 -0.2865 0.053 Uiso 1 1 d R U . . .
N1 N 0.2287(4) 0.6664(4) 0.0660(5) 0.0476(9) Uani 1 1 d . . . . .
C1 C 0.3235(5) 0.7615(5) 0.1265(5) 0.0370(10) Uani 1 1 d . . . . .
C2 C 0.4467(5) 0.8846(5) 0.2044(6) 0.0484(11) Uani 1 1 d . . . . .
H2A H 0.4459 0.8815 0.3200 0.073 Uiso 1 1 calc R U . . .
H2B H 0.4161 0.9970 0.1643 0.073 Uiso 1 1 calc R U . . .
H2C H 0.5596 0.8564 0.1805 0.073 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Fe1 O1 180.0 . 3_565
O1 Fe1 N1 91.55(14) . .
O1 Fe1 N1 88.45(14) 3_565 .
O1 Fe1 N1 88.45(14) . 3_565
O1 Fe1 N1 91.55(14) 3_565 3_565
N1 Fe1 N1 180.0 . 3_565
O1 Fe1 Cl1 91.35(8) . .
O1 Fe1 Cl1 88.65(8) 3_565 .
N1 Fe1 Cl1 88.71(9) . .
N1 Fe1 Cl1 91.29(9) 3_565 .
O1 Fe1 Cl1 88.65(8) . 3_565
O1 Fe1 Cl1 91.35(8) 3_565 3_565
N1 Fe1 Cl1 91.29(9) . 3_565
N1 Fe1 Cl1 88.71(9) 3_565 3_565
Cl1 Fe1 Cl1 180.0 . 3_565
Fe1 O1 H1A 112.7 . .
Fe1 O1 H1B 112.7 . .
H1A O1 H1B 110.2 . .
C1 N1 Fe1 164.2(4) . .
N1 C1 C2 179.8(5) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 2.079(3) .
Fe1 O1 2.079(3) 3_565
Fe1 N1 2.225(4) .
Fe1 N1 2.225(4) 3_565
Fe1 Cl1 2.4777(9) .
Fe1 Cl1 2.4778(9) 3_565
O1 H1A 0.8500 .
O1 H1B 0.8500 .
N1 C1 1.122(5) .
C1 C2 1.453(5) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2C Cl1 0.96 2.88 3.779(5) 156.8 1_655
C2 H2B Cl1 0.96 2.80 3.687(4) 153.2 3_575
O1 H1B Cl1 0.85 2.42 3.177(3) 148.8 2_544
O1 H1A Cl1 0.85 2.37 3.139(3) 150.7 4_575
