#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:36:06 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230537 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/72/7057286.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_7057286
loop_
_publ_author_name
'Wang, Yong'
'Zhu, Xiaoquan'
'Sheng, Tianlu'
'Wu, Xintao'
_publ_section_title
;
 Syntheses, crystal structures, and magnetic properties of cyanide-bridged
 complexestrans-RuII(dppe)2(CN)2(FeIIIX3)2(X = Cl and Br)
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9051
_journal_paper_doi               10.1039/C7NJ05048H
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C54 H48 Br6 Fe2 N2 O0 P4 Ru'
_chemical_formula_weight         1541.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-30 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                109.785(3)
_cell_angle_beta                 103.350(3)
_cell_angle_gamma                103.136(3)
_cell_formula_units_Z            1
_cell_length_a                   11.495(4)
_cell_length_b                   11.698(4)
_cell_length_c                   12.087(5)
_cell_measurement_reflns_used    4765
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.8387
_cell_volume                     1402.8(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15660
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         2.839
_exptl_absorpt_coefficient_mu    5.200
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.128
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.579
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0700P)²+0.7644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5845
_reflns_number_total             6224
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj05048h2.cif
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057284--7057286.cif.
;
_cod_original_cell_volume        1402.9(9)
_cod_database_code               7057286
_shelx_shelxl_version_number     2016/6
_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, -z'
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
RU1 Ru 0.500000 0.500000 0.500000 0.00966(8) Uani 1 2 d S . P
FE1 Fe 0.03329(3) 0.23984(4) 0.27421(4) 0.01904(10) Uani 1 1 d . . .
BR1 Br -0.01447(3) 0.28310(3) 0.45691(3) 0.02884(9) Uani 1 1 d . . .
BR2 Br -0.08294(3) 0.31287(4) 0.14470(4) 0.03976(11) Uani 1 1 d . . .
BR3 Br 0.00778(3) 0.02404(3) 0.17074(3) 0.03076(10) Uani 1 1 d . . .
C1 C 0.5071(2) 0.1716(2) 0.3081(2) 0.0153(5) Uani 1 1 d . . .
C2 C 0.5812(3) 0.0927(3) 0.2775(3) 0.0215(5) Uani 1 1 d . . .
H2A H 0.663937 0.116840 0.329877 0.026 Uiso 1 1 calc R U .
C3 C 0.5316(3) -0.0206(3) 0.1698(3) 0.0274(6) Uani 1 1 d . . .
H3A H 0.581624 -0.071349 0.149410 0.033 Uiso 1 1 calc R U .
C4 C 0.4069(3) -0.0584(3) 0.0922(3) 0.0257(6) Uani 1 1 d . . .
H4A H 0.374218 -0.133806 0.019396 0.031 Uiso 1 1 calc R U .
C5 C 0.3314(3) 0.0156(3) 0.1230(2) 0.0214(5) Uani 1 1 d . . .
H5A H 0.247811 -0.010643 0.071641 0.026 Uiso 1 1 calc R U .
C6 C 0.3812(2) 0.1300(3) 0.2317(2) 0.0174(5) Uani 1 1 d . . .
H6A H 0.329785 0.178701 0.253082 0.021 Uiso 1 1 calc R U .
C7 C 0.6730(2) 0.2897(2) 0.5599(2) 0.0159(5) Uani 1 1 d . . .
C8 C 0.6116(3) 0.1816(3) 0.5756(2) 0.0184(5) Uani 1 1 d . . .
H8A H 0.528560 0.131481 0.524557 0.022 Uiso 1 1 calc R U .
C9 C 0.6738(3) 0.1487(3) 0.6668(3) 0.0233(6) Uani 1 1 d . . .
H9A H 0.632234 0.076485 0.676530 0.028 Uiso 1 1 calc R U .
C10 C 0.7978(3) 0.2230(3) 0.7437(3) 0.0294(6) Uani 1 1 d . . .
H10A H 0.839695 0.200417 0.804370 0.035 Uiso 1 1 calc R U .
C11 C 0.8581(3) 0.3306(3) 0.7292(3) 0.0312(7) Uani 1 1 d . . .
H11A H 0.940681 0.381342 0.781417 0.037 Uiso 1 1 calc R U .
C12 C 0.7969(3) 0.3640(3) 0.6372(3) 0.0229(5) Uani 1 1 d . . .
H12A H 0.838978 0.436125 0.627684 0.027 Uiso 1 1 calc R U .
C13 C 0.6626(2) 0.6941(3) 0.3634(2) 0.0166(5) Uani 1 1 d . . .
C14 C 0.7108(3) 0.7053(3) 0.2699(3) 0.0275(6) Uani 1 1 d . . .
H14A H 0.686369 0.634404 0.194276 0.033 Uiso 1 1 calc R U .
C15 C 0.7952(3) 0.8219(3) 0.2899(3) 0.0365(8) Uani 1 1 d . . .
H15A H 0.826342 0.829184 0.227165 0.044 Uiso 1 1 calc R U .
C16 C 0.8332(3) 0.9272(3) 0.4026(3) 0.0299(7) Uani 1 1 d . . .
H16A H 0.890451 1.004959 0.416024 0.036 Uiso 1 1 calc R U .
C17 C 0.7855(3) 0.9168(3) 0.4957(3) 0.0238(6) Uani 1 1 d . . .
H17A H 0.810820 0.987540 0.571630 0.029 Uiso 1 1 calc R U .
C18 C 0.7002(2) 0.8009(3) 0.4755(3) 0.0183(5) Uani 1 1 d . . .
H18A H 0.667893 0.794618 0.537839 0.022 Uiso 1 1 calc R U .
C19 C 0.4229(2) 0.5060(3) 0.1932(2) 0.0169(5) Uani 1 1 d . . .
C20 C 0.4037(3) 0.6036(3) 0.1574(3) 0.0252(6) Uani 1 1 d . . .
H20A H 0.461602 0.686825 0.200770 0.030 Uiso 1 1 calc R U .
C21 C 0.2978(4) 0.5764(4) 0.0568(3) 0.0373(8) Uani 1 1 d . . .
H21A H 0.285862 0.641543 0.032620 0.045 Uiso 1 1 calc R U .
C22 C 0.2113(3) 0.4544(4) -0.0067(3) 0.0378(8) Uani 1 1 d . . .
H22A H 0.140529 0.437328 -0.073328 0.045 Uiso 1 1 calc R U .
C23 C 0.2283(3) 0.3570(4) 0.0275(3) 0.0338(7) Uani 1 1 d . . .
H23A H 0.168854 0.274476 -0.015461 0.041 Uiso 1 1 calc R U .
C24 C 0.3351(3) 0.3820(3) 0.1268(3) 0.0247(6) Uani 1 1 d . . .
H24A H 0.347557 0.315664 0.148652 0.030 Uiso 1 1 calc R U .
C25 C 0.3190(2) 0.3966(2) 0.3902(2) 0.0131(4) Uani 1 1 d . . .
C26 C 0.7068(2) 0.3950(3) 0.3757(2) 0.0169(5) Uani 1 1 d . . .
H26A H 0.772686 0.472442 0.440404 0.020 Uiso 1 1 calc R U .
H26B H 0.745728 0.331677 0.342839 0.020 Uiso 1 1 calc R U .
C27 C 0.6351(3) 0.4252(3) 0.2715(2) 0.0188(5) Uani 1 1 d . . .
H27A H 0.573720 0.346110 0.204679 0.023 Uiso 1 1 calc R U .
H27B H 0.694311 0.463131 0.237656 0.023 Uiso 1 1 calc R U .
N1 N 0.2146(2) 0.3402(2) 0.3327(2) 0.0170(4) Uani 1 1 d . . .
P1 P 0.58873(6) 0.33116(6) 0.43920(6) 0.01223(13) Uani 1 1 d . . .
P2 P 0.55266(6) 0.53833(6) 0.33250(6) 0.01218(13) Uani 1 1 d . . .
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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
C25 RU1 C25 180.00(14) . 2_666
C25 RU1 P2 88.21(7) . 2_666
C25 RU1 P2 91.79(7) 2_666 2_666
C25 RU1 P2 91.79(7) . .
C25 RU1 P2 88.21(7) 2_666 .
P2 RU1 P2 180.0 2_666 .
C25 RU1 P1 82.38(7) . 2_666
C25 RU1 P1 97.63(7) 2_666 2_666
P2 RU1 P1 82.75(3) 2_666 2_666
P2 RU1 P1 97.26(3) . 2_666
C25 RU1 P1 97.62(7) . .
C25 RU1 P1 82.37(7) 2_666 .
P2 RU1 P1 97.25(3) 2_666 .
P2 RU1 P1 82.74(3) . .
P1 RU1 P1 180.0 2_666 .
N1 FE1 BR1 103.37(7) . .
N1 FE1 BR3 108.32(7) . .
BR1 FE1 BR3 112.63(2) . .
N1 FE1 BR2 109.76(7) . .
BR1 FE1 BR2 110.84(3) . .
BR3 FE1 BR2 111.55(3) . .
C6 C1 C2 118.7(2) . .
C6 C1 P1 124.11(19) . .
C2 C1 P1 117.0(2) . .
C3 C2 C1 120.5(3) . .
C3 C2 H2A 119.7 . .
C1 C2 H2A 119.7 . .
C2 C3 C4 120.0(3) . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C5 C4 C3 120.3(3) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
C4 C5 C6 119.8(3) . .
C4 C5 H5A 120.1 . .
C6 C5 H5A 120.1 . .
C1 C6 C5 120.6(2) . .
C1 C6 H6A 119.7 . .
C5 C6 H6A 119.7 . .
C12 C7 C8 119.1(2) . .
C12 C7 P1 121.4(2) . .
C8 C7 P1 119.5(2) . .
C9 C8 C7 120.4(3) . .
C9 C8 H8A 119.8 . .
C7 C8 H8A 119.8 . .
C8 C9 C10 120.3(3) . .
C8 C9 H9A 119.8 . .
C10 C9 H9A 119.8 . .
C11 C10 C9 119.3(3) . .
C11 C10 H10A 120.3 . .
C9 C10 H10A 120.3 . .
C10 C11 C12 120.8(3) . .
C10 C11 H11A 119.6 . .
C12 C11 H11A 119.6 . .
C7 C12 C11 120.0(3) . .
C7 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C18 C13 C14 119.1(2) . .
C18 C13 P2 122.60(19) . .
C14 C13 P2 118.3(2) . .
C15 C14 C13 120.2(3) . .
C15 C14 H14A 119.9 . .
C13 C14 H14A 119.9 . .
C16 C15 C14 120.3(3) . .
C16 C15 H15A 119.9 . .
C14 C15 H15A 119.9 . .
C15 C16 C17 119.8(3) . .
C15 C16 H16A 120.1 . .
C17 C16 H16A 120.1 . .
C18 C17 C16 120.0(3) . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C17 C18 C13 120.7(3) . .
C17 C18 H18A 119.7 . .
C13 C18 H18A 119.7 . .
C24 C19 C20 119.0(3) . .
C24 C19 P2 118.8(2) . .
C20 C19 P2 122.0(2) . .
C21 C20 C19 120.0(3) . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C22 C21 C20 120.4(3) . .
C22 C21 H21A 119.8 . .
C20 C21 H21A 119.8 . .
C21 C22 C23 120.4(3) . .
C21 C22 H22A 119.8 . .
C23 C22 H22A 119.8 . .
C22 C23 C24 119.9(3) . .
C22 C23 H23A 120.0 . .
C24 C23 H23A 120.0 . .
C19 C24 C23 120.2(3) . .
C19 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
N1 C25 RU1 176.7(2) . .
C27 C26 P1 106.53(17) . .
C27 C26 H26A 110.4 . .
P1 C26 H26A 110.4 . .
C27 C26 H26B 110.4 . .
P1 C26 H26B 110.4 . .
H26A C26 H26B 108.6 . .
C26 C27 P2 110.31(18) . .
C26 C27 H27A 109.6 . .
P2 C27 H27A 109.6 . .
C26 C27 H27B 109.6 . .
P2 C27 H27B 109.6 . .
H27A C27 H27B 108.1 . .
C25 N1 FE1 165.2(2) . .
C7 P1 C1 101.61(12) . .
C7 P1 C26 106.58(12) . .
C1 P1 C26 97.97(12) . .
C7 P1 RU1 118.55(9) . .
C1 P1 RU1 125.95(8) . .
C26 P1 RU1 102.97(9) . .
C13 P2 C19 103.30(12) . .
C13 P2 C27 102.75(12) . .
C19 P2 C27 103.19(12) . .
C13 P2 RU1 119.92(9) . .
C19 P2 RU1 118.25(9) . .
C27 P2 RU1 107.22(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
RU1 C25 2.012(3) .
RU1 C25 2.012(3) 2_666
RU1 P2 2.3924(9) 2_666
RU1 P2 2.3924(9) .
RU1 P1 2.4001(9) 2_666
RU1 P1 2.4001(9) .
FE1 N1 1.966(2) .
FE1 BR1 2.3161(9) .
FE1 BR3 2.3194(10) .
FE1 BR2 2.3288(7) .
C1 C6 1.394(4) .
C1 C2 1.409(4) .
C1 P1 1.841(3) .
C2 C3 1.386(4) .
C2 H2A 0.9300 .
C3 C4 1.393(4) .
C3 H3A 0.9300 .
C4 C5 1.383(4) .
C4 H4A 0.9300 .
C5 C6 1.400(4) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C12 1.389(4) .
C7 C8 1.397(4) .
C7 P1 1.828(3) .
C8 C9 1.387(4) .
C8 H8A 0.9300 .
C9 C10 1.389(4) .
C9 H9A 0.9300 .
C10 C11 1.380(5) .
C10 H10A 0.9300 .
C11 C12 1.394(4) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C18 1.386(4) .
C13 C14 1.399(4) .
C13 P2 1.825(3) .
C14 C15 1.389(4) .
C14 H14A 0.9300 .
C15 C16 1.381(5) .
C15 H15A 0.9300 .
C16 C17 1.390(4) .
C16 H16A 0.9300 .
C17 C18 1.386(4) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C24 1.393(4) .
C19 C20 1.393(4) .
C19 P2 1.832(3) .
C20 C21 1.393(4) .
C20 H20A 0.9300 .
C21 C22 1.370(6) .
C21 H21A 0.9300 .
C22 C23 1.375(5) .
C22 H22A 0.9300 .
C23 C24 1.397(4) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 N1 1.141(3) .
C26 C27 1.531(4) .
C26 P1 1.843(3) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 P2 1.851(3) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
