#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207039.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_7207039
loop_
_publ_author_name
'Haldar, Ritesh'
'Maji, Tapas Kumar'
_publ_section_title
;
 Selective carbon dioxide uptake and crystal-to-crystal transformation:
 porous 3D framework to 1D chain triggered by conformational change of the
 spacer
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              684
_journal_paper_doi               10.1039/c1ce05847a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C28 H24 N10 O Zn'
_chemical_formula_weight         581.94
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.9810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7806(5)
_cell_length_b                   19.9045(5)
_cell_length_c                   8.7871(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3224.64(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (BRUKER, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19272
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.9963
_exptl_absorpt_correction_T_min  0.8861
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square block'
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.406
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3285
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0815
_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)+(0.1721P)²+9.2850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2585
_refine_ls_wR_factor_ref         0.2764
_reflns_number_gt                2644
_reflns_number_total             3285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05847a.txt
_cod_data_source_block           compound1a
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207039
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
C6 C 0.6490(3) 0.3896(3) 0.2290(7) 0.0516(15) Uani 1 1 d .
H6 H 0.6545 0.3490 0.1803 0.062 Uiso 1 1 calc R
C7 C 0.5829(4) 0.4596(3) 0.3520(8) 0.0532(15) Uani 1 1 d .
H7 H 0.5414 0.4681 0.3923 0.064 Uiso 1 1 calc R
C9 C 0.6350(5) 0.5085(4) 0.3674(9) 0.069(2) Uani 1 1 d .
H9 H 0.6281 0.5489 0.4159 0.083 Uiso 1 1 calc R
C10 C 0.6975(5) 0.4980(4) 0.3111(9) 0.068(2) Uani 1 1 d .
C8 C 0.7040(4) 0.4367(4) 0.2437(9) 0.069(2) Uani 1 1 d .
H8 H 0.7461 0.4267 0.2072 0.083 Uiso 1 1 calc R
C12 C 0.7569(6) 0.5906(5) 0.1927(10) 0.097(3) Uani 1 1 d .
H12A H 0.7097 0.6118 0.1659 0.116 Uiso 1 1 calc R
H12B H 0.7623 0.5614 0.1073 0.116 Uiso 1 1 calc R
C2 C 0.4167(4) 0.2057(3) 0.3428(8) 0.0604(19) Uani 1 1 d .
H2 H 0.4513 0.2118 0.4327 0.072 Uiso 1 1 calc R
C3 C 0.3662(5) 0.1553(4) 0.3417(9) 0.079(3) Uani 1 1 d .
H3 H 0.3666 0.1289 0.4291 0.094 Uiso 1 1 calc R
C4 C 0.3187(4) 0.1860(3) 0.0819(8) 0.0568(17) Uani 1 1 d .
H4 H 0.2864 0.1803 -0.0115 0.068 Uiso 1 1 calc R
C1 C 0.3701(3) 0.2347(3) 0.0949(7) 0.0445(13) Uani 1 1 d .
H1 H 0.3715 0.2617 0.0092 0.053 Uiso 1 1 calc R
C13 C 0.5017(4) 0.3479(3) 0.6190(7) 0.0541(16) Uani 1 1 d .
C11 C 0.7577(6) 0.5491(5) 0.3299(12) 0.098(3) Uani 1 1 d .
H11A H 0.7540 0.5781 0.4168 0.117 Uiso 1 1 calc R
H11B H 0.8039 0.5259 0.3545 0.117 Uiso 1 1 calc R
C5 C 0.3139(4) 0.1446(4) 0.2061(9) 0.066(2) Uani 1 1 d .
C14 C 0.315(3) 0.252(3) 0.633(4) 0.31(2) Uani 1 1 d D
N1 N 0.4189(2) 0.2457(2) 0.2248(5) 0.0366(10) Uani 1 1 d .
N2 N 0.5876(2) 0.4012(2) 0.2836(5) 0.0390(10) Uiso 1 1 d .
N3 N 0.5024(3) 0.3325(2) 0.4964(6) 0.0439(11) Uani 1 1 d .
N4 N 0.514(2) 0.3749(6) 0.755(4) 0.107(11) Uani 0.50 1 d P
N5 N 0.264(5) 0.215(2) 0.610(11) 0.41(8) Uani 0.50 1 d P
N6 N 0.325(4) 0.281(4) 0.510(8) 0.76(6) Uiso 1 1 d D
Zn1 Zn 0.5000 0.32488(4) 0.2500 0.0300(3) Uani 1 2 d S
O1W O 0.5000 0.0478(8) 0.7500 0.151(5) Uiso 1 2 d S
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'
O O 0.0106 0.0060 '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
N2 C6 C8 121.7(6) . .
N2 C7 C9 124.2(7) . .
C10 C9 C7 120.0(7) . .
C9 C10 C8 116.4(6) . .
C9 C10 C11 122.1(9) . .
C8 C10 C11 121.4(9) . .
C10 C8 C6 121.1(7) . .
C11 C12 C5 116.4(7) . 3
N1 C2 C3 124.0(6) . .
C2 C3 C5 119.0(7) . .
C5 C4 C1 120.7(6) . .
N1 C1 C4 123.3(6) . .
N3 C13 N4 165.1(15) . 2_656
N3 C13 N4 166.0(15) . .
N4 C13 N4 23(3) 2_656 .
C12 C11 C10 113.7(7) . .
C4 C5 C3 115.9(6) . .
C4 C5 C12 121.0(6) . 3_445
C3 C5 C12 123.0(7) . 3_445
N6 C14 N5 112(7) . .
C2 N1 C1 117.0(5) . .
C2 N1 Zn1 119.0(4) . .
C1 N1 Zn1 123.9(4) . .
C7 N2 C6 116.6(5) . .
C7 N2 Zn1 123.5(4) . .
C6 N2 Zn1 119.9(4) . .
C13 N3 Zn1 168.0(5) . .
N4 N4 C13 77(7) 2_656 2_656
N4 N4 C13 80(7) 2_656 .
C13 N4 C13 125.6(13) 2_656 .
N6 N5 N6 105(5) . 7_556
N6 N5 C14 35(3) . .
N6 N5 C14 135(5) 7_556 .
N5 N6 C14 33(5) . .
N5 N6 N5 75(5) . 7_556
C14 N6 N5 104(6) . 7_556
N5 N6 N6 35(3) . 7_556
C14 N6 N6 66(4) . 7_556
N5 N6 N6 40(2) 7_556 7_556
N3 Zn1 N3 172.0(3) . 2_655
N3 Zn1 N1 91.90(18) . .
N3 Zn1 N1 93.91(18) 2_655 .
N3 Zn1 N1 93.91(18) . 2_655
N3 Zn1 N1 91.90(18) 2_655 2_655
N1 Zn1 N1 87.1(2) . 2_655
N3 Zn1 N2 86.85(18) . .
N3 Zn1 N2 87.65(18) 2_655 .
N1 Zn1 N2 176.47(16) . .
N1 Zn1 N2 89.71(18) 2_655 .
N3 Zn1 N2 87.65(18) . 2_655
N3 Zn1 N2 86.85(18) 2_655 2_655
N1 Zn1 N2 89.71(18) . 2_655
N1 Zn1 N2 176.47(16) 2_655 2_655
N2 Zn1 N2 93.5(2) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C6 N2 1.351(8) .
C6 C8 1.382(9) .
C7 N2 1.320(8) .
C7 C9 1.370(10) .
C9 C10 1.373(13) .
C10 C8 1.371(12) .
C10 C11 1.507(10) .
C12 C11 1.459(13) .
C12 C5 1.504(10) 3
C2 N1 1.314(8) .
C2 C3 1.379(10) .
C3 C5 1.409(10) .
C4 C5 1.384(10) .
C4 C1 1.357(9) .
C1 N1 1.339(7) .
C13 N3 1.123(8) .
C13 N4 1.31(3) 2_656
C13 N4 1.29(3) .
C5 C12 1.504(10) 3_445
C14 N6 1.268(10) .
C14 N5 1.19(8) .
N1 Zn1 2.174(4) .
N2 Zn1 2.217(5) .
N3 Zn1 2.162(5) .
N4 N4 0.51(7) 2_656
N4 C13 1.31(3) 2_656
N5 N6 2.04(6) .
N5 N6 1.81(11) 7_556
N6 N5 1.81(11) 7_556
N6 N6 3.05(14) 7_556
Zn1 N3 2.162(5) 2_655
Zn1 N1 2.174(4) 2_655
Zn1 N2 2.217(5) 2_655
