#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:19:08 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180387 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/56/7205677.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_7205677
loop_
_publ_author_name
'Vitorica-Yrezabal, Iñigo J.'
'Sullivan, Rachel A.'
'Purver, Stephen L.'
'Curfs, Caroline'
'Tang, Chiu C.'
'Brammer, Lee'
_publ_section_title
;
 Synthesis and polymorphism of (4-ClpyH)2[CuCl4]: solid--gas and
 solid--solid reactions
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3189
_journal_paper_doi               10.1039/c0ce00628a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C10 H8 Cl4 Cu N2'
_chemical_formula_weight         361.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.198(8)
_cell_angle_beta                 88.428(7)
_cell_angle_gamma                85.816(7)
_cell_formula_units_Z            1
_cell_length_a                   3.787(3)
_cell_length_b                   7.549(5)
_cell_length_c                   11.992(8)
_cell_measurement_reflns_used    1612
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.72
_cell_volume                     329.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Rigaku Crystal Clear'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku SATURN CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.6998
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_sigmaI/netI    0.1102
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4675
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.447
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_correction_T_min  0.9527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blue
_exptl_crystal_F_000             179
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.493
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.1111
_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)+(0.0308P)²+10.7314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2526
_refine_ls_wR_factor_ref         0.2743
_reflns_number_gt                967
_reflns_number_total             1462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00628a.txt
_cod_data_source_block           compound1_150K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205677
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.0000 0.0281(7) Uani 1 2 d S . .
Cl1 Cl 0.0920(8) 0.2327(4) -0.0915(3) 0.0285(8) Uani 1 1 d . . .
N1 N 0.469(3) 0.0986(15) 0.1422(10) 0.027(2) Uani 1 1 d . . .
C2 C 0.532(4) 0.2756(19) 0.1336(13) 0.032(3) Uani 1 1 d . . .
H2 H 0.6187 0.3491 0.0622 0.039 Uiso 1 1 calc R . .
C6 C 0.358(4) -0.0064(19) 0.2450(12) 0.034(3) Uani 1 1 d . . .
H6 H 0.3292 -0.1332 0.2528 0.040 Uiso 1 1 calc R . .
C3 C 0.475(4) 0.3536(19) 0.2246(12) 0.032(3) Uani 1 1 d . . .
H3 H 0.5236 0.4782 0.2165 0.038 Uiso 1 1 calc R . .
C5 C 0.284(4) 0.0624(19) 0.3409(12) 0.030(3) Uani 1 1 d . . .
H5 H 0.1954 -0.0136 0.4113 0.036 Uiso 1 1 calc R . .
C4 C 0.343(4) 0.2446(19) 0.3296(12) 0.032(3) Uani 1 1 d . . .
Cl2 Cl 0.2496(11) 0.3395(6) 0.4447(3) 0.0437(10) Uani 1 1 d . . .
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
Cu1 0.0253(15) 0.0296(14) 0.0297(13) -0.0103(11) 0.0021(10) 0.0041(10)
Cl1 0.0198(18) 0.0230(16) 0.0414(19) -0.0069(14) 0.0037(14) -0.0017(13)
N1 0.023(6) 0.027(6) 0.033(6) -0.012(5) -0.007(5) 0.004(5)
C2 0.022(7) 0.033(7) 0.038(8) -0.003(6) 0.004(6) 0.000(6)
C6 0.041(9) 0.023(7) 0.034(7) -0.005(6) -0.004(6) 0.001(6)
C3 0.030(8) 0.026(7) 0.040(8) -0.008(6) -0.003(6) -0.008(6)
C5 0.027(8) 0.035(7) 0.028(7) -0.007(6) 0.006(6) -0.005(6)
C4 0.029(8) 0.034(8) 0.036(8) -0.016(6) -0.007(6) -0.001(6)
Cl2 0.045(2) 0.047(2) 0.047(2) -0.0256(18) 0.0033(18) -0.0051(18)
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'
Cu Cu 0.3201 1.2651 '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
N1 Cu1 N1 179.999(1) 2_655 . ?
N1 Cu1 Cl1 89.4(3) 2_655 2_655 ?
N1 Cu1 Cl1 90.6(3) . 2_655 ?
N1 Cu1 Cl1 90.6(3) 2_655 . ?
N1 Cu1 Cl1 89.4(3) . . ?
Cl1 Cu1 Cl1 180.0 2_655 . ?
C6 N1 C2 118.3(12) . . ?
C6 N1 Cu1 120.8(9) . . ?
C2 N1 Cu1 120.7(9) . . ?
N1 C2 C3 122.5(13) . . ?
N1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
N1 C6 C5 123.1(12) . . ?
N1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C2 C3 C4 118.5(12) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C4 C5 C6 117.6(13) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C5 C4 C3 120.0(13) . . ?
C5 C4 Cl2 119.9(11) . . ?
C3 C4 Cl2 120.1(11) . . ?
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
Cu1 N1 2.035(11) 2_655 ?
Cu1 N1 2.035(11) . ?
Cu1 Cl1 2.307(3) 2_655 ?
Cu1 Cl1 2.307(3) . ?
N1 C6 1.346(17) . ?
N1 C2 1.350(17) . ?
C2 C3 1.38(2) . ?
C2 H2 0.9500 . ?
C6 C5 1.400(19) . ?
C6 H6 0.9500 . ?
C3 C4 1.40(2) . ?
C3 H3 0.9500 . ?
C5 C4 1.379(19) . ?
C5 H5 0.9500 . ?
C4 Cl2 1.738(14) . ?
