Crystal structure of bis(acetonitrile)-diaqua-dichloridoiron(II), C4H10Cl2N2O2Fe
Zuo, Jian; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 751–752; doi:10.1515/ncrs-2018-0109

data_8106283
_publ_section_title
;
 Crystal structure of bis(acetonitrile)-diaqua-dichloridoiron(II),
 C4H10Cl2N2O2Fe
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur 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/[\s^2^(Fo^2^)+(0.0637P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              73597
_shelx_hkl_checksum              43776