#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:42:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179803 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/99/7009999.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_7009999
loop_
_publ_author_name
'Gillon, Amy L.'
'Lewis, Gareth R.'
'Orpen, A. Guy'
'Rotter, Sarah'
'Starbuck, Jonathan'
'Wang, Xi-Meng'
'Rodríguez-Martín, Yolanda'
'Ruiz-Pérez, Catalina'
_publ_section_title
;
 Organic--inorganic hybrid solids: control of perhalometallate solid
 state structures †
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3897
_journal_paper_doi               10.1039/b005036i
_journal_year                    2000
_chemical_formula_sum            'C10 H10 Cl4 N2 Pt'
_chemical_formula_weight         495.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.320(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6548(14)
_cell_length_b                   11.695(2)
_cell_length_c                   8.146(3)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    173(2)
_cell_volume                     633.8(3)
_computing_cell_refinement       'SMART (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        'SMART (Siemens, 1995b)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995a)'
_computing_publication_material  'SHELXTL (Siemens, 1995a)'
_computing_structure_refinement  'SHELXTL (Siemens, 1995a)'
_computing_structure_solution    'SHELXTL (Siemens, 1995a)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2029
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    11.887
_exptl_absorpt_correction_T_max  0.694167
_exptl_absorpt_correction_T_min  0.309236
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.746
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0346P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                764
_reflns_number_total             765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005036i.txt
_cod_data_source_block           2
_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 
;
_cod_original_cell_volume        633.9(3)
_cod_original_sg_symbol_H-M      I2/m
_cod_database_code               7009999
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.5000 0.0000 0.01779(15) Uani 1 4 d S . .
Cl1 Cl 0.7009(2) 0.63908(12) -0.1105(2) 0.0337(3) Uani 1 1 d . . .
N1 N 0.9429(9) 0.5000 0.2810(9) 0.0296(15) Uani 1 2 d S . .
C3 C 0.5961(10) 0.5000 0.4542(10) 0.0224(15) Uani 1 2 d S . .
C2 C 0.6881(9) 0.6007(6) 0.4110(10) 0.0416(16) Uani 1 1 d . . .
H2 H 0.6301 0.6718 0.4406 0.050 Uiso 1 1 calc R . .
C1 C 0.8631(9) 0.5987(6) 0.3255(9) 0.0414(16) Uani 1 1 d . . .
H1 H 0.9274 0.6684 0.2981 0.050 Uiso 1 1 calc R . .
H4 H 1.082(17) 0.5000 0.231(15) 0.050 Uiso 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.0190(2) 0.0194(2) 0.0151(2) 0.000 0.00427(13) 0.000
Cl1 0.0356(7) 0.0229(6) 0.0434(9) 0.0001(6) 0.0212(6) -0.0026(5)
N1 0.019(3) 0.047(4) 0.022(4) 0.000 0.003(2) 0.000
C3 0.021(3) 0.029(4) 0.017(4) 0.000 0.001(3) 0.000
C2 0.035(3) 0.028(3) 0.064(5) -0.010(3) 0.023(3) -0.007(2)
C1 0.036(3) 0.038(4) 0.051(4) -0.002(3) 0.022(3) -0.009(3)
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
_geom_angle_publ_flag
Cl1 Pt1 Cl1 89.92(7) 5_665 2_655 ?
Cl1 Pt1 Cl1 180.0 5_665 . ?
Cl1 Pt1 Cl1 90.08(7) 2_655 . ?
Cl1 Pt1 Cl1 90.08(7) 5_665 6_565 ?
Cl1 Pt1 Cl1 180.0 2_655 6_565 ?
Cl1 Pt1 Cl1 89.92(7) . 6_565 ?
C1 N1 C1 121.2(7) . 6_565 ?
C2 C3 C2 117.6(7) 6_565 . ?
C2 C3 C3 121.2(4) 6_565 5_666 ?
C2 C3 C3 121.2(4) . 5_666 ?
C1 C2 C3 120.2(6) . . ?
N1 C1 C2 120.3(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3019(14) 5_665 ?
Pt1 Cl1 2.3019(14) 2_655 ?
Pt1 Cl1 2.3019(14) . ?
Pt1 Cl1 2.3019(14) 6_565 ?
N1 C1 1.325(8) . ?
N1 C1 1.325(8) 6_565 ?
C3 C2 1.376(8) 6_565 ?
C3 C2 1.376(8) . ?
C3 C3 1.495(14) 5_666 ?
C2 C1 1.371(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C2 C1 1.2(15) 6_565 . . . ?
C3 C3 C2 C1 -179.3(8) 5_666 . . . ?
C1 N1 C1 C2 -3.9(15) 6_565 . . . ?
C3 C2 C1 N1 1.3(13) . . . . ?
