#------------------------------------------------------------------------------
#$Date: 2017-07-20 17:11:44 +0300 (Thu, 20 Jul 2017) $
#$Revision: 198856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/99/2009982.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009982
loop_
_publ_author_name
'Valle, G.'
'Ettorre, R.'
_publ_section_title
;
 Bis(3-bromoimidazolium) tetrachloropalladate(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1221
_journal_page_last               1222
_journal_paper_doi               10.1107/S0108270193014222
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C6 H8 Br2 Cl4 N4 Pd1'
_chemical_formula_sum            'C6 H8 Br2 Cl4 N4 Pd'
_chemical_formula_weight         544.2
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976); IntTabIV'
_cell_angle_alpha                90.
_cell_angle_beta                 115.20(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   16.465(2)
_cell_length_b                   7.413(2)
_cell_length_c                   14.152(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     1562.9(14)
_diffrn_measurement_device       'Philips Pw1100'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.104
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2309
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.91
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'brick red'
_exptl_crystal_density_diffrn    2.31
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.78
_refine_diff_density_min         -2.89
_refine_ls_goodness_of_fit_obs   1.2
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1191
_refine_ls_R_factor_obs          0.074
_refine_ls_shift/esd_max         0.273
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0065F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.077
_reflns_number_observed          1191
_reflns_number_total             1316
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            na1063.cif
_cod_data_source_block           na1063_structure_1_of_1
_cod_depositor_comments
;
 Correcting space group symmetry operation list:
 1) Adding symmetry operations that are required by the '-C 2yc' space group:
    -x+1/2,-y+1/2,-z
    -x,-y,-z
    -x,y,-z+1/2
    x+1/2,-y+1/2,z+1/2
    x+1/2,y+1/2,z
    x,-y,z+1/2

 Adding the space group number.

 Antanas Vaitkus,
 2017-07-20

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0065F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0065F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C6 H8 Br2 Cl4 N4 Pd1'
_cod_database_code               2009982
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
-x,-y,-z
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
x+1/2,y+1/2,z
x,-y,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
Pd .75 .25 .5 .0360(4)
Cl(1) .6820(2) .4682(3) .3745(2) .0590(10)
Cl(2) .8315(2) .4726(3) .6177(2) .0497(9)
Br .44780(10) .7017(2) .35312(8) .0735(6)
C(2) .6605(8) .7200(10) .6263(9) .058(4)
N(1) .6012(7) .7880(10) .6583(7) .055(4)
C(5) .5170(9) .798(2) .5731(8) .058(5)
C(4) .5292(8) .7310(10) .4899(7) .049(4)
N(3) .6174(6) .6860(10) .5244(6) .051(3)
H1C2 .72336 .66996 .68361 ?
H1N1 .62299 .83932 .72798 ?
H1C5 .45147 .83831 .58128 ?
H1N3 .64610 .62706 .47710 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl(1) Pd Cl(2) 89.80(10) yes
C(2) N(1) C(5) 109.0(10) yes
C(2) N(3) C(4) 110.0(10) yes
N(1) C(2) N(3) 108.0(10) yes
Br C(4) N(3) 122.0(10) yes
Br C(4) C(5) 130.0(10) yes
N(3) C(4) C(5) 108.0(10) yes
N(1) C(5) C(4) 105.0(10) yes
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
Pd Cl(1) . 2.309(3) yes
Pd Cl(2) . 2.323(3) yes
Br C(4) . 1.839(9) yes
N(1) C(2) . 1.33(2) yes
N(1) C(5) . 1.400(10) yes
N(3) C(2) . 1.330(10) yes
N(3) C(4) . 1.36(2) yes
C(4) C(5) . 1.37(2) yes
N(3) Cl(1) . 3.190(10) yes
N(1) Cl(2) 2_555 3.190(10) yes
