#------------------------------------------------------------------------------
#$Date: 2019-09-17 16:20:54 +0300 (Tue, 17 Sep 2019) $
#$Revision: 218380 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/09/1100906.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_1100906
loop_
_publ_author_name
'Shanmuga Sundara Raj, S.'
'Fun, Hoong-Kun'
'Wu, Ji'
'Tian, Yu-Peng'
'Xie, Fu-Xin'
'Shao, Ze-Huai'
'Li, Sheng-Li'
_publ_section_title
;
 Intra- and intermolecular C---H...π interactions in
 bis[benzyl 3-(fluoren-9-ylidene)dithiocarbazato-N³,S]nickel(II)
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   11
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              1321
_journal_page_last               1322
_journal_paper_doi               10.1107/s0108270100011628
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C42 H30 N4 Ni S4'
_chemical_formula_weight         777.65
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.94630(10)
_cell_length_b                   21.76050(10)
_cell_length_c                   19.0038(2)
_cell_measurement_reflns_used    7645
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      1.44
_cell_volume                     3635.38(6)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .088
_diffrn_reflns_av_sigmaI/netI    .0912
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20413
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    .801
_exptl_absorpt_correction_T_max  .910
_exptl_absorpt_correction_T_min  .700
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .12
_refine_diff_density_max         .834
_refine_diff_density_min         -1.240
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .964
_refine_ls_R_factor_all          .082
_refine_ls_R_factor_gt           .064
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0796P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .111
_reflns_number_gt                3886
_reflns_number_total             6398
_reflns_threshold_expression     I>2σ(I)
_cod_duplicate_entry             2011575
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

 Marked entry as a duplicate of entry 2011575.
 Copied multiple data items from entry 2011575.

 Antanas Vaitkus,
 2019-09-17

 Updated bibliographical information.

 Antanas Vaitkus,
 2019-09-17
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1100906
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ni1 .61154(7) .25498(2) .26099(3) .0377(2) Uani d . 1 . . Ni
S1 .76954(15) .33064(5) .27980(7) .0515(3) Uani d . 1 . . S
S2 1.07291(17) .32700(6) .36874(8) .0652(4) Uani d . 1 . . S
S3 .42692(15) .31907(5) .23103(7) .0503(4) Uani d . 1 . . S
S4 .12382(16) .28982(6) .14885(8) .0615(4) Uani d . 1 . . S
N1 .7907(4) .20327(15) .27254(18) .0375(9) Uani d . 1 . . N
N2 .9229(4) .22562(16) .3174(2) .0430(9) Uani d . 1 . . N
N3 .4546(4) .19324(15) .25885(18) .0378(9) Uani d . 1 . . N
N4 .3158(4) .20386(16) .2115(2) .0443(9) Uani d . 1 . . N
C1 .8017(5) .14592(19) .2528(2) .0374(10) Uani d . 1 . . C
C2 .9092(5) .09752(18) .2868(2) .0389(11) Uani d . 1 . . C
C3 1.0306(6) .0983(2) .3445(3) .0502(13) Uani d . 1 . . C
H3A 1.0668 .1354 .3655 .060 Uiso calc R 1 . . H
C4 1.0967(6) .0431(2) .3703(3) .0627(15) Uani d . 1 . . C
H4A 1.1776 .0432 .4089 .075 Uiso calc R 1 . . H
C5 1.0435(7) -.0121(2) .3391(3) .0699(16) Uani d . 1 . . C
H5A 1.0889 -.0487 .3573 .084 Uiso calc R 1 . . H
C6 .9252(6) -.0138(2) .2820(3) .0603(14) Uani d . 1 . . C
H6A .8912 -.0511 .2611 .072 Uiso calc R 1 . . H
C7 .8568(5) .04084(19) .2558(2) .0445(12) Uani d . 1 . . C
C8 .7294(5) .0522(2) .1965(2) .0453(12) Uani d . 1 . . C
C9 .6460(6) .0129(2) .1462(3) .0622(15) Uani d . 1 . . C
H9A .6648 -.0292 .1480 .075 Uiso calc R 1 . . H
C10 .5347(7) .0376(3) .0935(3) .0713(17) Uani d . 1 . . C
H10A .4762 .0115 .0605 .086 Uiso calc R 1 . . H
C11 .5085(6) .1002(3) .0887(3) .0661(15) Uani d . 1 . . C
H11A .4352 .1156 .0518 .079 Uiso calc R 1 . . H
C12 .5903(6) .1405(2) .1383(2) .0527(13) Uani d . 1 . . C
H12A .5743 .1827 .1346 .063 Uiso calc R 1 . . H
C13 .6968(5) .1154(2) .1937(2) .0412(11) Uani d . 1 . . C
C14 .9202(5) .28486(19) .3210(2) .0433(11) Uani d . 1 . . C
C15 1.2187(6) .2699(2) .3921(3) .0601(14) Uani d . 1 . . C
H15A 1.2162 .2435 .3507 .072 Uiso calc R 1 . . H
H15B 1.3160 .2909 .4002 .072 Uiso calc R 1 . . H
C16 1.2146(6) .2288(2) .4563(2) .0469(12) Uani d . 1 . . C
C17 1.3210(6) .1829(3) .4707(3) .0677(15) Uani d . 1 . . C
H17A 1.3924 .1783 .4412 .081 Uiso calc R 1 . . H
C18 1.3249(8) .1428(3) .5283(4) .0806(18) Uani d . 1 . . C
H18A 1.3968 .1115 .5366 .097 Uiso calc R 1 . . H
C19 1.2216(9) .1503(3) .5720(3) .083(2) Uani d . 1 . . C
H19A 1.2226 .1240 .6107 .100 Uiso calc R 1 . . H
C20 1.1182(7) .1958(3) .5595(3) .0754(18) Uani d . 1 . . C
H20A 1.0497 .2009 .5903 .090 Uiso calc R 1 . . H
C21 1.1110(6) .2360(2) .5007(3) .0613(14) Uani d . 1 . . C
H21A 1.0375 .2666 .4922 .074 Uiso calc R 1 . . H
C22 .4644(5) .13843(19) .2876(2) .0405(11) Uani d . 1 . . C
C23 .5801(5) .1219(2) .3520(2) .0457(12) Uani d . 1 . . C
C24 .6712(6) .1586(3) .4014(3) .0586(14) Uani d . 1 . . C
H24A .6710 .2011 .3962 .070 Uiso calc R 1 . . H
C25 .7629(7) .1304(3) .4590(3) .089(2) Uani d . 1 . . C
H25A .8255 .1546 .4926 .106 Uiso calc R 1 . . H
C26 .7643(10) .0689(4) .4677(4) .116(3) Uani d . 1 . . C
H26A .8305 .0515 .5060 .140 Uiso calc R 1 . . H
C27 .6683(9) .0310(3) .4203(4) .098(2) Uani d . 1 . . C
H27A .6674 -.0112 .4276 .118 Uiso calc R 1 . . H
C28 .5728(7) .0579(2) .3613(3) .0630(15) Uani d . 1 . . C
C29 .4559(6) .0327(2) .3045(3) .0589(15) Uani d . 1 . . C
C30 .4138(9) -.0277(2) .2863(4) .091(2) Uani d . 1 . . C
H30A .4630 -.0603 .3126 .110 Uiso calc R 1 . . H
C31 .2976(9) -.0384(3) .2288(4) .092(2) Uani d . 1 . . C
H31A .2683 -.0787 .2167 .111 Uiso calc R 1 . . H
C32 .2239(8) .0097(3) .1886(4) .085(2) Uani d . 1 . . C
H32A .1454 .0012 .1504 .102 Uiso calc R 1 . . H
C33 .2660(6) .0704(2) .2049(3) .0626(15) Uani d . 1 . . C
H33A .2174 .1026 .1777 .075 Uiso calc R 1 . . H
C34 .3816(5) .08162(19) .2625(3) .0464(12) Uani d . 1 . . C
C35 .2941(5) .2623(2) .1982(2) .0447(12) Uani d . 1 . . C
C36 .0096(6) .2219(2) .1299(3) .0552(13) Uani d . 1 . . C
H36A .0281 .1961 .1723 .066 Uiso calc R 1 . . H
H36B -.0964 .2342 .1222 .066 Uiso calc R 1 . . H
C37 .0327(6) .1824(2) .0659(3) .0509(12) Uani d . 1 . . C
C38 .1341(6) .1969(3) .0225(3) .0674(15) Uani d . 1 . . C
H38A .1950 .2317 .0321 .081 Uiso calc R 1 . . H
C39 .1460(7) .1594(3) -.0365(3) .0773(17) Uani d . 1 . . C
H39A .2142 .1697 -.0660 .093 Uiso calc R 1 . . H
C40 .0593(8) .1085(3) -.0506(3) .090(2) Uani d . 1 . . C
H40A .0679 .0839 -.0896 .108 Uiso calc R 1 . . H
C41 -.0410(9) .0933(3) -.0074(4) .107(2) Uani d . 1 . . C
H41A -.1008 .0582 -.0166 .128 Uiso calc R 1 . . H
C42 -.0529(7) .1305(3) .0500(3) .0820(19) Uani d . 1 . . C
H42A -.1218 .1199 .0791 .098 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni .3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N1 . 1.937(3) y
Ni1 N3 . 1.938(4) y
Ni1 S3 . 2.1560(10) y
Ni1 S1 . 2.1560(10) y
S1 C14 . 1.741(5) y
S2 C14 . 1.752(4) y
S2 C15 . 1.796(5) y
S3 C35 . 1.746(5) y
S4 C35 . 1.740(5) y
S4 C36 . 1.796(5) y
N1 C1 . 1.312(5) ?
N1 N2 . 1.410(5) ?
N2 C14 . 1.291(5) ?
N3 C22 . 1.308(5) ?
N3 N4 . 1.410(5) ?
N4 C35 . 1.305(5) ?
C1 C13 . 1.480(6) ?
C1 C2 . 1.490(6) ?
C2 C3 . 1.393(6) ?
C2 C7 . 1.410(6) ?
C3 C4 . 1.388(6) ?
C4 C5 . 1.386(7) ?
C5 C6 . 1.368(7) ?
C6 C7 . 1.387(6) ?
C7 C8 . 1.467(6) ?
C8 C9 . 1.393(6) ?
C8 C13 . 1.405(6) ?
C9 C10 . 1.384(7) ?
C10 C11 . 1.382(7) ?
C11 C12 . 1.392(6) ?
C12 C13 . 1.394(6) ?
C15 C16 . 1.519(7) ?
C16 C21 . 1.372(7) ?
C16 C17 . 1.373(7) ?
C17 C18 . 1.394(8) ?
C18 C19 . 1.363(9) ?
C19 C20 . 1.346(8) ?
C20 C21 . 1.410(7) ?
C22 C34 . 1.474(6) ?
C22 C23 . 1.493(6) ?
C23 C24 . 1.379(6) ?
C23 C28 . 1.406(6) ?
C24 C25 . 1.382(7) ?
C25 C26 . 1.349(9) ?
C26 C27 . 1.393(9) ?
C27 C28 . 1.405(8) ?
C28 C29 . 1.464(7) ?
C29 C30 . 1.392(7) ?
C29 C34 . 1.420(6) ?
C30 C31 . 1.382(10) ?
C31 C32 . 1.388(9) ?
C32 C33 . 1.394(7) ?
C33 C34 . 1.381(7) ?
C36 C37 . 1.534(6) ?
C37 C42 . 1.366(7) ?
C37 C38 . 1.371(7) ?
C38 C39 . 1.408(7) ?
C39 C40 . 1.350(8) ?
C40 C41 . 1.365(9) ?
C41 C42 . 1.378(8) ?
