#------------------------------------------------------------------------------
#$Date: 2017-01-09 04:41:09 +0100 (lun 09 de ene de 2017) $
#$Revision: 190214 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/11/7041142.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_7041142
loop_
_publ_author_name
'Cametti, Massimo'
'Martí-Rujas, Javier'
_publ_section_title
;
 Selective adsorption of chlorinated volatile organic compound vapours by
 microcrystalline 1D coordination polymers.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18832
_journal_page_last               18837
_journal_paper_doi               10.1039/c6dt03803d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C16.5 H15.75 I N2.5 Zn0.5'
_chemical_formula_weight         408.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-24 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.077(3)
_cell_length_b                   22.570(4)
_cell_length_c                   10.412(2)
_cell_measurement_reflns_used    1552
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      46.01
_cell_measurement_theta_min      3.92
_cell_volume                     3543.1(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.3672
_diffrn_reflns_av_unetI/netI     0.1413
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11232
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        66.084
_diffrn_reflns_theta_max         66.084
_diffrn_reflns_theta_min         3.917
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    14.850
_exptl_absorpt_correction_T_max  0.0560
_exptl_absorpt_correction_T_min  0.0042
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
'Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3 for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959) p.302; Table 5.3.6 B for muR in the range 2.6-10.0. The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)A31,146-148) is used with some modification'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       prism
_exptl_crystal_F_000             1602
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.052
_refine_diff_density_min         -1.578
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3012
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.2136
_refine_ls_R_factor_gt           0.1506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3736
_refine_ls_wR_factor_ref         0.4593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                796
_reflns_number_total             3012
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03803d2.cif
_cod_data_source_block           3MeCN
_cod_depositor_comments
'Adding full bibliography for 7041137--7041143.cif.'
_cod_original_cell_volume        3543.2(11)
_cod_original_formula_sum        'C16.50 H15.75 I N2.50 Zn0.50'
_cod_database_code               7041142
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.155
_shelx_estimated_absorpt_t_max   0.318
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
I1 I 0.10350(12) 0.33996(8) 1.1652(2) 0.1925(12) Uani 1 1 d . . .
Zn2 Zn 0.1860(3) 0.2500 1.2500 0.1691(17) Uani 1 2 d S T P
C4 C 0.3554(16) 0.1471(10) 0.999(2) 0.152(7) Uiso 1 1 d . . .
C2 C 0.3845(16) 0.2492(13) 0.951(2) 0.176(8) Uiso 1 1 d . . .
H2 H 0.4153 0.2783 0.9057 0.212 Uiso 1 1 calc R U .
C7 C 0.3784(16) 0.0612(12) 0.861(3) 0.185(10) Uani 1 1 d . . .
H7 H 0.3800 0.0871 0.7915 0.222 Uiso 1 1 calc R U .
C5 C 0.2917(15) 0.1694(9) 1.085(2) 0.157(6) Uani 1 1 d . . .
H5 H 0.2585 0.1410 1.1285 0.189 Uiso 1 1 calc R U .
C3 C 0.4005(14) 0.1873(11) 0.928(2) 0.165(7) Uiso 1 1 d . . .
H3 H 0.4410 0.1752 0.8661 0.198 Uiso 1 1 calc R U .
C8 C 0.3862(14) -0.0010(15) 0.847(3) 0.185(10) Uani 1 1 d . . .
H8 H 0.3872 -0.0159 0.7636 0.222 Uiso 1 1 calc R U .
C6 C 0.3683(15) 0.0802(12) 0.985(3) 0.160(8) Uani 1 1 d . . .
C1 C 0.3229(19) 0.2635(12) 1.040(2) 0.186(9) Uiso 1 1 d . . .
H1 H 0.3134 0.3038 1.0534 0.223 Uiso 1 1 calc R U .
N1 N 0.2724(12) 0.2251(8) 1.1130(18) 0.163(5) Uani 1 1 d . . .
C11 C 0.3816(14) -0.0146(11) 1.059(3) 0.177(8) Uani 1 1 d . . .
H11 H 0.3797 -0.0403 1.1292 0.213 Uiso 1 1 calc R U .
C10 C 0.3729(15) 0.0442(12) 1.090(3) 0.173(8) Uani 1 1 d . . .
H10 H 0.3704 0.0582 1.1741 0.208 Uiso 1 1 calc R U .
N2 N 0.4053(12) -0.1275(10) 0.825(2) 0.173(7) Uani 1 1 d . . .
C13 C 0.4083(14) -0.1938(13) 0.828(2) 0.171(9) Uani 1 1 d . . .
H13 H 0.4092 -0.2088 0.9161 0.205 Uiso 1 1 calc R U .
C16 C 0.3923(14) -0.0410(12) 0.946(3) 0.158(7) Uani 1 1 d . . .
C17 C 0.3994(13) -0.1046(11) 0.928(3) 0.165(8) Uani 1 1 d . . .
H17 H 0.3995 -0.1286 1.0008 0.198 Uiso 1 1 calc R U .
C18 C 0.3262(14) -0.2163(9) 0.755(3) 0.187(9) Uani 1 1 d . . .
H18A H 0.2729 -0.2032 0.7984 0.224 Uiso 1 1 calc R U .
H18B H 0.3258 -0.1995 0.6688 0.224 Uiso 1 1 calc R U .
C19 C 0.4862(13) -0.2158(7) 0.753(2) 0.160(7) Uani 1 1 d . . .
H19A H 0.5405 -0.2022 0.7937 0.192 Uiso 1 1 calc R U .
H19B H 0.4843 -0.1997 0.6669 0.192 Uiso 1 1 calc R U .
N3S N 0.373(4) 0.076(6) 0.471(14) 0.450 Uiso 0.5 1 d D U P
C3S C 0.2500 0.0000 0.456(8) 0.400 Uiso 1 2 d DS U P
C2S C 0.311(7) 0.051(5) 0.478(16) 0.450 Uiso 0.5 1 d D U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
N1 Zn2 N1 99.3(10) 4_557 .
N1 Zn2 I1 107.1(5) 4_557 4_557
N1 Zn2 I1 109.9(5) . 4_557
N1 Zn2 I1 109.9(5) 4_557 .
N1 Zn2 I1 107.1(5) . .
I1 Zn2 I1 121.36(18) 4_557 .
C3 C4 C5 117(2) . .
C3 C4 C6 123(2) . .
C5 C4 C6 120(2) . .
C1 C2 C3 117(3) . .
C6 C7 C8 115(3) . .
N1 C5 C4 129(2) . .
C4 C3 C2 119(2) . .
C16 C8 C7 125(3) . .
C10 C6 C7 124(3) . .
C10 C6 C4 121(2) . .
C7 C6 C4 115(3) . .
C2 C1 N1 127(2) . .
C5 N1 C1 111(2) . .
C5 N1 Zn2 124.3(17) . .
C1 N1 Zn2 124.9(15) . .
C16 C11 C10 131(3) . .
C6 C10 C11 113(3) . .
C17 N2 C13 115(2) . .
C19 C13 N2 110.2(17) . .
C19 C13 C18 105(2) . .
N2 C13 C18 107(2) . .
C11 C16 C8 111(3) . .
C11 C16 C17 124(3) . .
C8 C16 C17 124(3) . .
N2 C17 C16 123(3) . .
C18 C18 C13 111(2) 4_546 .
C13 C19 C19 110.8(16) . 4_546
C2S C3S C2S 162(10) . 2
N3S C2S C3S 156(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Zn2 2.539(3) .
Zn2 N1 2.012(17) 4_557
Zn2 N1 2.012(17) .
Zn2 I1 2.539(3) 4_557
C4 C3 1.36(3) .
C4 C5 1.40(3) .
C4 C6 1.53(3) .
C2 C1 1.35(3) .
C2 C3 1.44(3) .
C7 C6 1.37(3) .
C7 C8 1.42(4) .
C5 N1 1.32(2) .
C8 C16 1.37(3) .
C6 C10 1.37(3) .
C1 N1 1.38(3) .
C11 C16 1.34(3) .
C11 C10 1.37(3) .
N2 C17 1.20(3) .
N2 C13 1.50(4) .
C13 C19 1.49(3) .
C13 C18 1.54(3) .
C16 C17 1.45(3) .
C18 C18 1.53(4) 4_546
C19 C19 1.55(3) 4_546
N3S C2S 1.10(2) .
C3S C2S 1.482(14) .
C3S C2S 1.482(14) 2
