#------------------------------------------------------------------------------
#$Date: 2017-12-29 11:03:35 +0200 (Fri, 29 Dec 2017) $
#$Revision: 204579 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/85/1548555.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_1548555
loop_
_publ_author_name
'Marina Barsukova'
'Tatiana Goncharova'
'Denis Samsonenko'
'Danil Dybtsev'
'Andrei Potapov'
_publ_section_title
;
 Synthesis, Crystal Structure, and Luminescent Properties of New Zinc(II)
 and Cadmium(II) Metal-Organic Frameworks Based on Flexible
 Bis(imidazol-1-yl)alkane Ligands
;
_journal_name_full               Crystals
_journal_page_first              132
_journal_paper_doi               10.3390/cryst6100132
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C22 H27 N5 O5 Zn'
_chemical_formula_weight         506.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.3925(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.73257(16)
_cell_length_b                   23.2562(3)
_cell_length_c                   9.76351(17)
_cell_measurement_reflns_used    13981
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.75
_cell_measurement_theta_min      4.02
_cell_volume                     2349.55(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24131
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        26.500
_diffrn_reflns_theta_max         30.991
_diffrn_reflns_theta_min         3.404
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6791
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0374
_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)+(0.0551P)²+1.9547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1082
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6249
_reflns_number_total             6791
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            1.cif
_cod_data_source_block           bmo280_3
_cod_database_code               1548555
_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   0.709
_shelx_estimated_absorpt_t_max   0.804
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.32959(2) 0.10066(2) -0.03161(2) 0.01876(7) Uani 1 1 d . . . . .
O11 O 0.40038(17) 0.05229(7) 0.13505(15) 0.0388(4) Uani 1 1 d . . . . .
O12 O 0.3185(14) 0.1110(5) 0.2650(7) 0.060(3) Uani 0.412(16) 1 d . U P . .
O12' O 0.2617(7) 0.0856(4) 0.2387(7) 0.057(2) Uani 0.588(16) 1 d . U P . .
C11 C 0.36561(19) 0.06196(9) 0.2444(2) 0.0298(4) Uani 1 1 d . . . . .
C12 C 0.43555(16) 0.02944(8) 0.37701(18) 0.0214(3) Uani 1 1 d . . . . .
C13 C 0.42158(18) 0.04654(8) 0.50908(19) 0.0251(3) Uani 1 1 d . . . . .
H13 H 0.3682 0.0785 0.5155 0.030 Uiso 1 1 calc R U . . .
C14 C 0.51446(17) -0.01704(8) 0.36862(18) 0.0234(3) Uani 1 1 d . . . . .
H14 H 0.5248 -0.0287 0.2790 0.028 Uiso 1 1 calc R U . . .
O21 O 0.20189(13) 0.04966(6) -0.15658(13) 0.0260(3) Uani 1 1 d . . . . .
O22 O 0.23223(14) 0.10991(6) -0.32105(14) 0.0256(3) Uani 1 1 d . . . . .
C21 C 0.18044(16) 0.06701(7) -0.28564(17) 0.0197(3) Uani 1 1 d . . . . .
C22 C 0.08696(16) 0.03222(7) -0.39611(17) 0.0192(3) Uani 1 1 d . . . . .
C23 C 0.08403(16) 0.03845(7) -0.53980(18) 0.0214(3) Uani 1 1 d . . . . .
H23 H 0.1410 0.0647 -0.5670 0.026 Uiso 1 1 calc R U . . .
C24 C 0.00239(16) -0.00617(7) -0.35761(17) 0.0208(3) Uani 1 1 d . . . . .
H24 H 0.0038 -0.0103 -0.2604 0.025 Uiso 1 1 calc R U . . .
N11 N 0.50307(15) 0.11060(7) -0.07454(17) 0.0235(3) Uani 1 1 d . . . . .
N12 N 0.70333(15) 0.09420(7) -0.07984(18) 0.0248(3) Uani 1 1 d . . . . .
N13 N 1.14021(16) 0.24236(7) 0.42133(17) 0.0254(3) Uani 1 1 d . . . . .
N14 N 1.26240(15) 0.31933(6) 0.47139(16) 0.0225(3) Uani 1 1 d . . . . .
C101 C 0.60756(17) 0.07871(7) -0.02302(18) 0.0221(3) Uani 1 1 d . . . . .
H101 H 0.6137 0.0489 0.0450 0.027 Uiso 1 1 calc R U . . .
C102 C 0.53481(19) 0.14817(8) -0.1689(2) 0.0309(4) Uani 1 1 d . . . . .
H102 H 0.4787 0.1763 -0.2231 0.037 Uiso 1 1 calc R U . . .
C103 C 0.6588(2) 0.13869(9) -0.1724(2) 0.0319(4) Uani 1 1 d . . . . .
H103 H 0.7054 0.1588 -0.2276 0.038 Uiso 1 1 calc R U . . .
C104 C 0.83288(17) 0.06813(9) -0.0479(2) 0.0285(4) Uani 1 1 d . . . . .
H10A H 0.8468 0.0513 -0.1358 0.034 Uiso 1 1 calc R U . . .
H10B H 0.8384 0.0367 0.0218 0.034 Uiso 1 1 calc R U . . .
C105 C 0.93836(18) 0.11220(9) 0.0119(2) 0.0292(4) Uani 1 1 d . . . . .
H10C H 0.9356 0.1423 -0.0606 0.035 Uiso 1 1 calc R U . . .
H10D H 1.0235 0.0930 0.0310 0.035 Uiso 1 1 calc R U . . .
C106 C 0.92610(18) 0.14087(8) 0.1483(2) 0.0263(3) Uani 1 1 d . . . . .
H10E H 0.9214 0.1108 0.2186 0.032 Uiso 1 1 calc R U . . .
H10F H 0.8447 0.1632 0.1277 0.032 Uiso 1 1 calc R U . . .
C107 C 1.03958(18) 0.18090(9) 0.2125(2) 0.0284(4) Uani 1 1 d . . . . .
H10G H 1.1217 0.1595 0.2259 0.034 Uiso 1 1 calc R U . . .
H10H H 1.0399 0.2131 0.1461 0.034 Uiso 1 1 calc R U . . .
C108 C 1.0308(2) 0.20478(9) 0.3541(2) 0.0309(4) Uani 1 1 d . . . . .
H10I H 0.9494 0.2268 0.3396 0.037 Uiso 1 1 calc R U . . .
H10J H 1.0276 0.1724 0.4189 0.037 Uiso 1 1 calc R U . . .
C109 C 1.2414(2) 0.22841(9) 0.5345(2) 0.0365(5) Uani 1 1 d . . . . .
H109 H 1.2568 0.1924 0.5821 0.044 Uiso 1 1 calc R U . . .
C110 C 1.3155(2) 0.27645(9) 0.5649(2) 0.0369(5) Uani 1 1 d . . . . .
H110 H 1.3925 0.2798 0.6397 0.044 Uiso 1 1 calc R U . . .
C111 C 1.15598(17) 0.29731(7) 0.38620(19) 0.0225(3) Uani 1 1 d . . . . .
H111 H 1.0987 0.3175 0.3107 0.027 Uiso 1 1 calc R U . . .
O1D O 0.8723(2) 0.19206(12) 0.6554(2) 0.0730(7) Uani 1 1 d . U . . .
N1D N 0.72627(19) 0.16072(9) 0.4583(2) 0.0397(4) Uani 1 1 d . U . . .
C11D C 0.7866(3) 0.20204(13) 0.5457(3) 0.0519(6) Uani 1 1 d . U . . .
H11D H 0.7625 0.2409 0.5226 0.062 Uiso 1 1 calc R U . . .
C12D C 0.7567(3) 0.10130(12) 0.4870(4) 0.0593(8) Uani 1 1 d . U . . .
H12A H 0.7616 0.0820 0.3994 0.089 Uiso 1 1 calc R U . . .
H12B H 0.6892 0.0832 0.5231 0.089 Uiso 1 1 calc R U . . .
H12C H 0.8400 0.0980 0.5583 0.089 Uiso 1 1 calc R U . . .
C13D C 0.6224(4) 0.17392(18) 0.3342(4) 0.0790(11) Uani 1 1 d . U . . .
H13A H 0.6271 0.1482 0.2563 0.119 Uiso 1 1 calc R U . . .
H13B H 0.6303 0.2139 0.3058 0.119 Uiso 1 1 calc R U . . .
H13C H 0.5393 0.1687 0.3564 0.119 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
O11 Zn1 O21 102.79(7) . . yes
O11 Zn1 N11 93.57(7) . . yes
O11 Zn1 N14 125.78(6) . 4_465 yes
O21 Zn1 N11 117.80(6) . . yes
O21 Zn1 N14 112.02(6) . 4_465 yes
N14 Zn1 N11 104.57(6) 4_465 . yes
C11 O11 Zn1 118.13(13) . . ?
O12' O12 C11 67.2(6) . . ?
O12 O12' C11 74.0(6) . . ?
O11 C11 O12 121.1(4) . . ?
O11 C11 C12 116.79(17) . . ?
O12 C11 C12 115.8(3) . . ?
O12' C11 O11 121.2(3) . . ?
O12' C11 O12 38.9(4) . . ?
O12' C11 C12 119.9(2) . . ?
C13 C12 C11 119.83(16) . . ?
C14 C12 C11 120.62(16) . . ?
C14 C12 C13 119.55(15) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.25(16) 3_656 . ?
C14 C13 H13 119.9 3_656 . ?
C12 C14 C13 120.21(16) . 3_656 ?
C12 C14 H14 119.9 . . ?
C13 C14 H14 119.9 3_656 . ?
C21 O21 Zn1 109.41(11) . . ?
O21 C21 C22 116.59(15) . . ?
O22 C21 O21 123.47(15) . . ?
O22 C21 C22 119.95(15) . . ?
C23 C22 C21 119.78(15) . . ?
C24 C22 C21 120.71(15) . . ?
C24 C22 C23 119.51(15) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.89(15) 3_554 . ?
C24 C23 H23 120.1 3_554 . ?
C22 C24 H24 119.7 . . ?
C23 C24 C22 120.61(15) 3_554 . ?
C23 C24 H24 119.7 3_554 . ?
C101 N11 Zn1 126.01(13) . . ?
C101 N11 C102 105.90(16) . . ?
C102 N11 Zn1 127.94(13) . . ?
C101 N12 C103 107.67(16) . . ?
C101 N12 C104 125.90(16) . . ?
C103 N12 C104 126.43(17) . . ?
C109 N13 C108 126.06(17) . . ?
C111 N13 C108 126.15(17) . . ?
C111 N13 C109 107.74(16) . . ?
C110 N14 Zn1 126.85(13) . 4_666 ?
C111 N14 Zn1 127.24(12) . 4_666 ?
C111 N14 C110 105.90(15) . . ?
N11 C101 N12 110.89(16) . . ?
N11 C101 H101 124.6 . . ?
N12 C101 H101 124.6 . . ?
N11 C102 H102 125.3 . . ?
C103 C102 N11 109.38(17) . . ?
C103 C102 H102 125.3 . . ?
N12 C103 H103 126.9 . . ?
C102 C103 N12 106.15(17) . . ?
C102 C103 H103 126.9 . . ?
N12 C104 H10A 109.3 . . ?
N12 C104 H10B 109.3 . . ?
N12 C104 C105 111.59(16) . . ?
H10A C104 H10B 108.0 . . ?
C105 C104 H10A 109.3 . . ?
C105 C104 H10B 109.3 . . ?
C104 C105 H10C 108.8 . . ?
C104 C105 H10D 108.8 . . ?
C104 C105 C106 113.64(16) . . ?
H10C C105 H10D 107.7 . . ?
C106 C105 H10C 108.8 . . ?
C106 C105 H10D 108.8 . . ?
C105 C106 H10E 109.1 . . ?
C105 C106 H10F 109.1 . . ?
C105 C106 C107 112.33(16) . . ?
H10E C106 H10F 107.9 . . ?
C107 C106 H10E 109.1 . . ?
C107 C106 H10F 109.1 . . ?
C106 C107 H10G 109.4 . . ?
C106 C107 H10H 109.4 . . ?
H10G C107 H10H 108.0 . . ?
C108 C107 C106 111.18(16) . . ?
C108 C107 H10G 109.4 . . ?
C108 C107 H10H 109.4 . . ?
N13 C108 C107 112.90(16) . . ?
N13 C108 H10I 109.0 . . ?
N13 C108 H10J 109.0 . . ?
C107 C108 H10I 109.0 . . ?
C107 C108 H10J 109.0 . . ?
H10I C108 H10J 107.8 . . ?
N13 C109 H109 127.0 . . ?
C110 C109 N13 105.95(17) . . ?
C110 C109 H109 127.0 . . ?
N14 C110 H110 125.1 . . ?
C109 C110 N14 109.74(18) . . ?
C109 C110 H110 125.1 . . ?
N13 C111 H111 124.7 . . ?
N14 C111 N13 110.67(16) . . ?
N14 C111 H111 124.7 . . ?
C11D N1D C12D 121.6(3) . . ?
C11D N1D C13D 121.3(3) . . ?
C12D N1D C13D 117.0(3) . . ?
O1D C11D N1D 122.9(3) . . ?
O1D C11D H11D 118.6 . . ?
N1D C11D H11D 118.6 . . ?
N1D C12D H12A 109.5 . . ?
N1D C12D H12B 109.5 . . ?
N1D C12D H12C 109.5 . . ?
H12A C12D H12B 109.5 . . ?
H12A C12D H12C 109.5 . . ?
H12B C12D H12C 109.5 . . ?
N1D C13D H13A 109.5 . . ?
N1D C13D H13B 109.5 . . ?
N1D C13D H13C 109.5 . . ?
H13A C13D H13B 109.5 . . ?
H13A C13D H13C 109.5 . . ?
H13B C13D H13C 109.5 . . ?
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
Zn1 O11 1.9581(14) . yes
Zn1 O21 1.9714(12) . yes
Zn1 N11 2.0273(16) . yes
Zn1 N14 1.9987(15) 4_465 yes
O11 C11 1.241(2) . ?
O12 O12' 0.838(9) . ?
O12 C11 1.284(7) . ?
O12' C11 1.231(4) . ?
C11 C12 1.515(2) . ?
C12 C13 1.395(2) . ?
C12 C14 1.389(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(2) 3_656 ?
C14 C13 1.390(2) 3_656 ?
C14 H14 0.9500 . ?
O21 C21 1.284(2) . ?
O22 C21 1.235(2) . ?
C21 C22 1.500(2) . ?
C22 C23 1.402(2) . ?
C22 C24 1.394(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(2) 3_554 ?
C24 C23 1.391(2) 3_554 ?
C24 H24 0.9500 . ?
N11 C101 1.327(2) . ?
N11 C102 1.376(2) . ?
N12 C101 1.340(2) . ?
N12 C103 1.373(2) . ?
N12 C104 1.472(2) . ?
N13 C108 1.471(2) . ?
N13 C109 1.367(3) . ?
N13 C111 1.346(2) . ?
N14 Zn1 1.9985(15) 4_666 ?
N14 C110 1.370(2) . ?
N14 C111 1.324(2) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C102 C103 1.358(3) . ?
C103 H103 0.9500 . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C104 C105 1.524(3) . ?
C105 H10C 0.9900 . ?
C105 H10D 0.9900 . ?
C105 C106 1.526(3) . ?
C106 H10E 0.9900 . ?
C106 H10F 0.9900 . ?
C106 C107 1.529(3) . ?
C107 H10G 0.9900 . ?
C107 H10H 0.9900 . ?
C107 C108 1.516(3) . ?
C108 H10I 0.9900 . ?
C108 H10J 0.9900 . ?
C109 H109 0.9500 . ?
C109 C110 1.358(3) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
O1D C11D 1.235(4) . ?
N1D C11D 1.333(3) . ?
N1D C12D 1.430(3) . ?
N1D C13D 1.445(4) . ?
C11D H11D 0.9500 . ?
C12D H12A 0.9800 . ?
C12D H12B 0.9800 . ?
C12D H12C 0.9800 . ?
C13D H13A 0.9800 . ?
C13D H13B 0.9800 . ?
C13D H13C 0.9800 . ?
