#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:22:40 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229563 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/49/7044903.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_7044903
loop_
_publ_author_name
'Nimax, Patrick R.'
'Sünkel, Karlheinz'
_publ_section_title
;
 Structural diversity in the alkaline earth metal compounds of tetra and
 pentacyanocyclopentadienide.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              409
_journal_page_last               417
_journal_paper_doi               10.1039/c7dt03862c
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C18 H8 Ba N8 O3'
_chemical_formula_sum            'C18 H8 Ba N8 O3'
_chemical_formula_weight         521.66
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2ab'
_space_group_name_H-M_alt        'P b n 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2ab'
_symmetry_space_group_name_H-M   'P b n 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2017-08-04T08:38:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-08-17 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8320(2)
_cell_length_b                   13.8221(4)
_cell_length_c                   21.1263(5)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4761
_cell_measurement_theta_min      2.9474
_cell_volume                     1995.01(9)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         3.101
_diffrn_source                   'rotating anode generator'
_diffrn_source_type              'Bruker TXS'
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.532(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4557
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0154
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0150P)²+0.8519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0363
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1
_reflns_number_gt                4351
_reflns_number_total             4557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03862c2.cif
_cod_data_source_block           vv334
_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 7044901--7044905.cif.
;
_cod_original_sg_symbol_H-M      'P bn21'
_cod_database_code               7044903
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'
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
C11 C 0.1908(5) 0.0900(2) 0.32256(15) 0.0117(6) Uani 1 1 d . .
C12 C 0.1462(5) -0.0045(2) 0.30043(15) 0.0110(6) Uani 1 1 d . .
C13 C 0.1351(5) 0.0013(2) 0.23382(15) 0.0118(6) Uani 1 1 d . .
C14 C 0.1737(5) 0.0982(2) 0.21646(15) 0.0110(6) Uani 1 1 d . .
C15 C 0.2067(5) 0.1530(2) 0.27123(16) 0.0130(6) Uani 1 1 d . .
C16 C 0.2193(5) 0.1161(2) 0.38722(15) 0.0128(6) Uani 1 1 d . .
C17 C 0.1175(5) -0.0884(2) 0.33798(15) 0.0133(6) Uani 1 1 d . .
C18 C 0.0929(5) -0.0765(2) 0.19211(16) 0.0134(6) Uani 1 1 d . .
C19 C 0.1741(5) 0.1355(2) 0.15348(16) 0.0137(6) Uani 1 1 d . .
C21 C 0.6757(5) 0.0948(2) 0.25244(15) 0.0113(6) Uani 1 1 d . .
C22 C 0.6325(5) 0.0018(2) 0.22730(15) 0.0106(6) Uani 1 1 d . .
C23 C 0.6310(5) 0.0096(2) 0.16092(15) 0.0108(6) Uani 1 1 d . .
C24 C 0.6730(5) 0.1070(2) 0.14559(15) 0.0125(6) Uani 1 1 d . .
C25 C 0.6992(5) 0.1596(2) 0.20196(16) 0.0128(6) Uani 1 1 d . .
C26 C 0.6849(5) 0.1177(2) 0.31794(15) 0.0136(6) Uani 1 1 d . .
C27 C 0.6012(5) -0.0839(2) 0.26300(15) 0.0130(6) Uani 1 1 d . .
C28 C 0.5879(5) -0.0655(2) 0.11689(15) 0.0134(6) Uani 1 1 d . .
C29 C 0.6929(5) 0.1424(2) 0.08286(16) 0.0140(7) Uani 1 1 d . .
N11 N 0.2455(4) 0.13952(19) 0.43867(13) 0.0172(6) Uani 1 1 d . .
N12 N 0.0947(4) -0.1553(2) 0.36914(13) 0.0198(6) Uani 1 1 d . .
N13 N 0.0578(5) -0.1381(2) 0.15755(14) 0.0201(6) Uani 1 1 d . .
N14 N 0.1727(4) 0.1667(2) 0.10326(14) 0.0195(6) Uani 1 1 d . .
N21 N 0.6875(4) 0.1357(2) 0.37118(13) 0.0179(6) Uani 1 1 d . .
N22 N 0.5776(5) -0.1526(2) 0.29222(14) 0.0202(6) Uani 1 1 d . .
N23 N 0.5507(4) -0.1242(2) 0.08044(13) 0.0194(6) Uani 1 1 d . .
N24 N 0.7130(4) 0.1687(2) 0.03176(14) 0.0170(6) Uani 1 1 d . .
O1 O 0.9008(4) 0.14737(17) 0.52307(11) 0.0158(5) Uani 1 1 d D .
O2 O 0.6444(4) 0.45378(16) 0.47593(17) 0.0279(5) Uani 1 1 d D .
O3 O 0.9248(4) 0.3266(2) 0.42645(12) 0.0214(5) Uani 1 1 d D .
Ba1 Ba 0.58430(2) 0.25671(2) 0.48082(4) 0.00900(5) Uani 1 1 d . .
H11 H 0.235(5) 0.226(3) 0.2694(17) 0.007(8) Uiso 1 1 d . .
H12W H 0.999(5) 0.157(3) 0.5055(19) 0.036(5) Uiso 1 1 d D U
H21 H 0.721(5) 0.221(3) 0.2061(17) 0.012(9) Uiso 1 1 d . .
H21W H 0.633(6) 0.503(2) 0.494(2) 0.036(5) Uiso 1 1 d D U
H22W H 0.740(5) 0.453(3) 0.4561(19) 0.036(5) Uiso 1 1 d D U
H31W H 0.950(6) 0.318(3) 0.3913(12) 0.036(5) Uiso 1 1 d D U
H11W H 0.911(7) 0.151(3) 0.5590(11) 0.036(5) Uiso 1 1 d D U
H32W H 1.025(5) 0.325(3) 0.443(2) 0.036(5) Uiso 1 1 d D 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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
C15 C11 C12 109.6(3) . .
C15 C11 C16 125.1(3) . .
C12 C11 C16 125.3(3) . .
C13 C12 C11 106.7(3) . .
C13 C12 C17 126.6(3) . .
C11 C12 C17 126.7(3) . .
C14 C13 C12 107.6(3) . .
C14 C13 C18 126.5(3) . .
C12 C13 C18 125.9(3) . .
C15 C14 C13 109.2(3) . .
C15 C14 C19 125.0(3) . .
C13 C14 C19 125.8(3) . .
C11 C15 C14 106.9(3) . .
C11 C15 H11 131(2) . .
C14 C15 H11 122(2) . .
N11 C16 C11 177.9(3) . .
N12 C17 C12 178.9(4) . .
N13 C18 C13 178.7(4) . .
N14 C19 C14 178.9(4) . .
C25 C21 C22 108.5(3) . .
C25 C21 C26 126.4(3) . .
C22 C21 C26 125.0(3) . .
C23 C22 C27 126.3(3) . .
C23 C22 C21 107.7(3) . .
C27 C22 C21 125.9(3) . .
C22 C23 C24 107.4(3) . .
C22 C23 C28 126.7(3) . .
C24 C23 C28 125.9(3) . .
C25 C24 C23 108.9(3) . .
C25 C24 C29 126.9(3) . .
C23 C24 C29 124.1(3) . .
C21 C25 C24 107.5(3) . .
C21 C25 H21 125(2) . .
C24 C25 H21 128(2) . .
N21 C26 C21 178.3(4) . .
N22 C27 C22 179.2(4) . .
N23 C28 C23 178.2(4) . .
N24 C29 C24 177.9(4) . .
C16 N11 Ba1 124.1(2) . .
C17 N12 Ba1 148.9(3) . 3_545
C19 N14 Ba1 168.3(3) . 4_454
C26 N21 Ba1 152.5(3) . .
C28 N23 Ba1 172.4(3) . 2_654
C29 N24 Ba1 123.9(2) . 4_554
Ba1 O1 H12W 115(3) . .
Ba1 O1 H11W 111(4) . .
H12W O1 H11W 112(5) . .
Ba1 O2 H21W 146(3) . .
Ba1 O2 H22W 98(3) . .
H21W O2 H22W 111(4) . .
Ba1 O3 H31W 123(4) . .
Ba1 O3 H32W 123(4) . .
H31W O3 H32W 104(5) . .
O2 Ba1 O3 60.97(8) . .
O2 Ba1 O1 115.64(8) . .
O3 Ba1 O1 70.72(7) . .
O2 Ba1 N14 68.70(10) . 4
O3 Ba1 N14 93.95(8) . 4
O1 Ba1 N14 75.34(8) . 4
O2 Ba1 N12 67.72(10) . 3
O3 Ba1 N12 82.62(8) . 3
O1 Ba1 N12 144.04(8) . 3
N14 Ba1 N12 131.66(8) 4 3
O2 Ba1 N23 133.58(10) . 2_655
O3 Ba1 N23 141.11(8) . 2_655
O1 Ba1 N23 71.09(8) . 2_655
N14 Ba1 N23 69.45(8) 4 2_655
N12 Ba1 N23 134.93(8) 3 2_655
O2 Ba1 N24 78.21(8) . 4_455
O3 Ba1 N24 138.95(8) . 4_455
O1 Ba1 N24 137.93(9) . 4_455
N14 Ba1 N24 73.83(8) 4 4_455
N12 Ba1 N24 77.80(8) 3 4_455
N23 Ba1 N24 71.69(8) 2_655 4_455
O2 Ba1 N21 119.77(10) . .
O3 Ba1 N21 70.75(8) . .
O1 Ba1 N21 75.99(8) . .
N14 Ba1 N21 150.68(8) 4 .
N12 Ba1 N21 72.62(8) 3 .
N23 Ba1 N21 106.54(8) 2_655 .
N24 Ba1 N21 133.92(8) 4_455 .
O2 Ba1 N11 130.20(8) . .
O3 Ba1 N11 136.27(8) . .
O1 Ba1 N11 113.97(7) . .
N14 Ba1 N11 129.75(9) 4 .
N12 Ba1 N11 69.99(8) 3 .
N23 Ba1 N11 68.24(8) 2_655 .
N24 Ba1 N11 68.15(7) 4_455 .
N21 Ba1 N11 68.88(8) . .
O2 Ba1 H22W 15.0(5) . .
O3 Ba1 H22W 46.1(6) . .
O1 Ba1 H22W 106.0(8) . .
N14 Ba1 H22W 75.2(8) 4 .
N12 Ba1 H22W 68.0(9) 3 .
N23 Ba1 H22W 144.1(8) 2_655 .
N24 Ba1 H22W 93.0(6) 4_455 .
N21 Ba1 H22W 107.2(6) . .
N11 Ba1 H22W 136.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C15 1.396(4) .
C11 C12 1.419(4) .
C11 C16 1.426(4) .
C12 C13 1.411(4) .
C12 C17 1.419(4) .
C13 C14 1.413(4) .
C13 C18 1.420(4) .
C14 C15 1.401(5) .
C14 C19 1.427(4) .
C15 H11 1.02(4) .
C16 N11 1.148(4) .
C17 N12 1.146(4) .
C18 N13 1.147(4) .
C19 N14 1.145(5) .
C21 C25 1.401(4) .
C21 C22 1.422(4) .
C21 C26 1.421(4) .
C22 C23 1.406(4) .
C22 C27 1.421(4) .
C23 C24 1.415(4) .
C23 C28 1.425(4) .
C24 C25 1.407(5) .
C24 C29 1.419(5) .
C25 H21 0.87(4) .
C26 N21 1.152(4) .
C27 N22 1.143(4) .
C28 N23 1.147(4) .
C29 N24 1.148(4) .
N11 Ba1 2.962(3) .
N12 Ba1 2.923(3) 3_545
N14 Ba1 2.859(3) 4_454
N21 Ba1 2.943(3) .
N23 Ba1 2.938(3) 2_654
N24 Ba1 2.942(3) 4_554
O1 Ba1 2.785(2) .
O1 H12W 0.78(2) .
O1 H11W 0.76(2) .
O2 Ba1 2.757(2) .
O2 H21W 0.78(2) .
O2 H22W 0.78(2) .
O3 Ba1 2.768(3) .
O3 H31W 0.77(2) .
O3 H32W 0.77(2) .
Ba1 N14 2.859(3) 4
Ba1 N12 2.923(3) 3
Ba1 N23 2.938(3) 2_655
Ba1 N24 2.942(3) 4_455
Ba1 H22W 2.97(4) .
