#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:44:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179594 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/58/4505860.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_4505860
loop_
_publ_author_name
'Valdés-Martínez, Jesús'
'Del Rio-Ramirez, Marisa'
'Hernández-Ortega, Simón'
'Aakeröy, Christer B.'
'Helfrich, Brian'
_publ_section_title
;
 Demonstrating the Importance of Hydrogen Bonds through the Absence of
 Hydrogen Bonds
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              485
_journal_paper_doi               10.1021/cg0155393
_journal_volume                  1
_journal_year                    2001
_chemical_formula_sum            'C28 H38 Cl4 N4 Zn'
_chemical_formula_weight         637.79
_chemical_name_common            'ZnCl4 + 2DMANH'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens
'geom - except H2 H3 H4 H5 H6 H7 - from difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.113(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.237(3)
_cell_length_b                   11.774(2)
_cell_length_c                   17.443(4)
_cell_measurement_reflns_used    3443
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.706
_cell_measurement_theta_min      2.345
_cell_volume                     3121.2(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10043
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.795236
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0613P)²+1.4091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                2683
_reflns_number_total             3443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0155393_s1.cif
_cod_data_source_block           3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4505860
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'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.0000 0.97601(3) 0.2500 0.04220(14) Uani 1 2 d S
Cl1 Cl 0.05797(6) 0.86229(7) 0.34436(4) 0.0745(3) Uani 1 1 d .
Cl2 Cl 0.10753(5) 1.09051(7) 0.20880(5) 0.0662(2) Uani 1 1 d .
N1 N 0.04762(10) 1.23916(14) 0.48705(10) 0.0339(4) Uani 1 1 d .
H1 H 0.0637 1.2668 0.5386 0.041 Uiso 1 1 d R
C1 C 0.09341(13) 1.31622(17) 0.43759(12) 0.0334(4) Uani 1 1 d .
N2 N 0.11070(11) 1.35287(15) 0.60505(10) 0.0358(4) Uani 1 1 d .
C2 C 0.08715(15) 1.3004(2) 0.35993(13) 0.0418(5) Uani 1 1 d .
H2 H 0.0567 1.2383 0.3392 0.050 Uiso 1 1 d R
C3 C 0.13144(16) 1.3735(2) 0.31199(14) 0.0477(6) Uani 1 1 d .
H3 H 0.1302 1.3583 0.2598 0.057 Uiso 1 1 d R
C4 C 0.17995(16) 1.4610(2) 0.34240(15) 0.0476(6) Uani 1 1 d .
H4 H 0.2121 1.5137 0.3130 0.057 Uiso 1 1 d R
C5 C 0.23862(15) 1.5728(2) 0.45451(17) 0.0469(6) Uani 1 1 d .
H5 H 0.2690 1.6241 0.4153 0.056 Uiso 1 1 d R
C6 C 0.24829(15) 1.5883(2) 0.53174(17) 0.0504(6) Uani 1 1 d .
H6 H 0.2799 1.6490 0.5470 0.061 Uiso 1 1 d R
C7 C 0.20727(15) 1.51541(19) 0.58170(16) 0.0443(6) Uani 1 1 d .
H7 H 0.2177 1.5277 0.6370 0.053 Uiso 1 1 d R
C8 C 0.15542(13) 1.42739(18) 0.55389(13) 0.0350(5) Uani 1 1 d .
C9 C 0.14435(12) 1.40658(17) 0.47286(13) 0.0335(4) Uani 1 1 d .
C10 C 0.18756(14) 1.48091(19) 0.42288(14) 0.0393(5) Uani 1 1 d .
C11 C 0.0816(2) 1.1212(2) 0.48436(17) 0.0566(7) Uani 1 1 d .
H11C H 0.1443 1.1216 0.4949 0.068 Uiso 1 1 d R
H11B H 0.0673 1.0898 0.4342 0.068 Uiso 1 1 d R
H11A H 0.0550 1.0759 0.5222 0.068 Uiso 1 1 d R
C12 C -0.04953(15) 1.2464(3) 0.47116(15) 0.0612(8) Uani 1 1 d .
H12C H -0.0678 1.3242 0.4740 0.073 Uiso 1 1 d R
H12B H -0.0780 1.2023 0.5085 0.073 Uiso 1 1 d R
H12A H -0.0655 1.2173 0.4206 0.073 Uiso 1 1 d R
C13 C 0.17280(18) 1.2862(3) 0.65681(17) 0.0623(8) Uani 1 1 d .
H13C H 0.2140 1.2476 0.6269 0.075 Uiso 1 1 d R
H13B H 0.1406 1.2316 0.6845 0.075 Uiso 1 1 d R
H13A H 0.2040 1.3365 0.6926 0.075 Uiso 1 1 d R
C14 C 0.04589(18) 1.4141(2) 0.64835(16) 0.0558(7) Uani 1 1 d .
H14C H 0.0070 1.4564 0.6133 0.067 Uiso 1 1 d R
H14B H 0.0760 1.4652 0.6842 0.067 Uiso 1 1 d R
H14A H 0.0125 1.3605 0.6758 0.067 Uiso 1 1 d R
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'
Zn Zn 0.2839 1.4301 '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
Cl1 Zn1 Cl1 107.06(5) 2 .
Cl1 Zn1 Cl2 112.00(3) 2 .
Cl1 Zn1 Cl2 109.22(3) . .
Cl1 Zn1 Cl2 109.22(3) 2 2
Cl1 Zn1 Cl2 112.00(3) . 2
Cl2 Zn1 Cl2 107.41(4) . 2
C1 N1 C11 112.31(17) . .
C1 N1 C12 111.38(18) . .
C11 N1 C12 113.1(2) . .
C2 C1 C9 121.7(2) . .
C2 C1 N1 119.93(19) . .
C9 C1 N1 118.35(18) . .
C8 N2 C14 112.33(18) . .
C8 N2 C13 112.67(18) . .
C14 N2 C13 111.6(2) . .
C1 C2 C3 120.4(2) . .
C4 C3 C2 120.3(2) . .
C3 C4 C10 121.1(2) . .
C6 C5 C10 120.4(2) . .
C5 C6 C7 120.9(2) . .
C8 C7 C6 120.9(2) . .
C7 C8 C9 120.2(2) . .
C7 C8 N2 121.5(2) . .
C9 C8 N2 118.34(18) . .
C10 C9 C1 116.9(2) . .
C10 C9 C8 118.06(19) . .
C1 C9 C8 125.0(2) . .
C4 C10 C5 120.9(2) . .
C4 C10 C9 119.6(2) . .
C5 C10 C9 119.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Cl1 2.2524(8) 2
Zn1 Cl1 2.2524(8) .
Zn1 Cl2 2.2775(8) .
Zn1 Cl2 2.2775(8) 2
N1 C1 1.463(3) .
N1 C11 1.484(3) .
N1 C12 1.489(3) .
C1 C2 1.364(3) .
C1 C9 1.430(3) .
N2 C8 1.455(3) .
N2 C14 1.474(3) .
N2 C13 1.484(3) .
C2 C3 1.405(3) .
C3 C4 1.354(4) .
C4 C10 1.420(4) .
C5 C6 1.357(4) .
C5 C10 1.421(3) .
C6 C7 1.402(4) .
C7 C8 1.371(3) .
C8 C9 1.433(3) .
C9 C10 1.429(3) .
