#------------------------------------------------------------------------------
#$Date: 2017-09-21 05:02:49 +0300 (Thu, 21 Sep 2017) $
#$Revision: 201095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/92/7229217.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_7229217
loop_
_publ_author_name
'Tian, Xiao-Yun'
'Zhou, Hao-Long'
'Fang, Xin'
'Mo, Zong-Wen'
'Xu, Yantong'
'Zhou, Dong-Dong'
'Zhang, Jie-Peng'
_publ_section_title
;
 Diverse coordination polymers from a new bent dipyridyl type ligand
 3,6-di(pyridin-4-yl)-9H-carbazole
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01483J
_journal_year                    2017
_chemical_formula_sum            'C44 H30 F6 N6 Si Zn'
_chemical_formula_weight         850.20
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-08-10 deposited with the CCDC.
2017-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.066(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.5001(6)
_cell_length_b                   7.73830(10)
_cell_length_c                   27.4332(7)
_cell_measurement_reflns_used    19299
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      77.3230
_cell_measurement_theta_min      3.4250
_cell_volume                     5213.5(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21199
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.985
_diffrn_reflns_theta_min         3.477
_exptl_absorpt_coefficient_mu    1.324
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0530
_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)+(0.0758P)²+17.0139P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3944
_reflns_number_total             4424
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01483j2.cif
_cod_data_source_block           4
_cod_database_code               7229217
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.5000 0.63659(8) 0.7500 0.0334(2) Uani 1 2 d S T P
Si1 Si 0.5000 0.13903(16) 0.7500 0.0328(3) Uani 1 2 d S T P
F1 F 0.5000 0.3604(4) 0.7500 0.0515(7) Uani 1 2 d S T P
F2 F 0.5000 -0.0829(4) 0.7500 0.0506(7) Uani 1 2 d S T P
F3 F 0.56536(8) 0.1393(3) 0.75789(9) 0.0496(5) Uani 1 1 d . . .
F4 F 0.51713(9) 0.1398(3) 0.81549(8) 0.0514(5) Uani 1 1 d . . .
N2 N 0.08636(11) 0.8575(4) 0.27152(10) 0.0379(6) Uani 1 1 d . . .
N3 N 0.42587(11) 0.8327(4) 0.34880(10) 0.0410(7) Uani 1 1 d . . .
H3 H 0.4468 0.8517 0.3309 0.049 Uiso 1 1 calc R U .
N1 N 0.48902(11) 0.6457(4) 0.66903(10) 0.0378(6) Uani 1 1 d . . .
C19 C 0.44379(13) 0.7894(5) 0.40167(12) 0.0385(7) Uani 1 1 d . . .
C21 C 0.35028(13) 0.7954(5) 0.36860(12) 0.0372(7) Uani 1 1 d . . .
C22 C 0.36979(13) 0.8411(4) 0.32895(13) 0.0369(7) Uani 1 1 d . . .
C20 C 0.39856(13) 0.7647(5) 0.41600(13) 0.0394(8) Uani 1 1 d . . .
C14 C 0.29494(13) 0.7933(5) 0.35781(13) 0.0402(8) Uani 1 1 d . . .
H14 H 0.2817 0.7585 0.3840 0.048 Uiso 1 1 calc R U .
C13 C 0.25854(13) 0.8431(5) 0.30790(13) 0.0397(8) Uani 1 1 d . . .
C11 C 0.33449(14) 0.8912(5) 0.27909(13) 0.0419(8) Uani 1 1 d . . .
H11 H 0.3477 0.9233 0.2526 0.050 Uiso 1 1 calc R U .
C3 C 0.46964(14) 0.6899(5) 0.56162(13) 0.0414(8) Uani 1 1 d . . .
C9 C 0.17385(13) 0.7298(5) 0.31785(13) 0.0415(8) Uani 1 1 d . . .
H9 H 0.1947 0.6450 0.3421 0.050 Uiso 1 1 calc R U .
C15 C 0.40655(14) 0.7279(5) 0.46818(13) 0.0430(8) Uani 1 1 d . . .
H15 H 0.3763 0.7098 0.4782 0.052 Uiso 1 1 calc R U .
C8 C 0.19931(13) 0.8451(5) 0.29545(12) 0.0382(7) Uani 1 1 d . . .
C7 C 0.16583(14) 0.9667(5) 0.26071(14) 0.0463(8) Uani 1 1 d . . .
H7 H 0.1811 1.0482 0.2442 0.056 Uiso 1 1 calc R U .
C5 C 0.44947(14) 0.5592(5) 0.63181(13) 0.0430(8) Uani 1 1 d . . .
H5 H 0.4280 0.4803 0.6423 0.052 Uiso 1 1 calc R U .
C1 C 0.51932(14) 0.7535(5) 0.65273(13) 0.0434(8) Uani 1 1 d . . .
H1 H 0.5476 0.8165 0.6785 0.052 Uiso 1 1 calc R U .
C10 C 0.11804(13) 0.7388(5) 0.30478(13) 0.0407(8) Uani 1 1 d . . .
H10 H 0.1015 0.6573 0.3200 0.049 Uiso 1 1 calc R U .
C2 C 0.51144(15) 0.7772(5) 0.60078(13) 0.0459(8) Uani 1 1 d . . .
H2 H 0.5345 0.8533 0.5915 0.055 Uiso 1 1 calc R U .
C6 C 0.11080(13) 0.9693(5) 0.25023(14) 0.0438(8) Uani 1 1 d . . .
H6 H 0.0891 1.0545 0.2267 0.053 Uiso 1 1 calc R U .
C16 C 0.45947(14) 0.7180(5) 0.50532(13) 0.0431(8) Uani 1 1 d . . .
C18 C 0.49672(14) 0.7777(5) 0.43801(14) 0.0458(9) Uani 1 1 d . . .
H18 H 0.5270 0.7933 0.4279 0.055 Uiso 1 1 calc R U .
C12 C 0.27955(14) 0.8926(5) 0.26964(13) 0.0448(8) Uani 1 1 d . . .
H12 H 0.2548 0.9282 0.2360 0.054 Uiso 1 1 calc R U .
C17 C 0.50369(14) 0.7425(5) 0.48958(14) 0.0475(9) Uani 1 1 d . . .
H17 H 0.5396 0.7346 0.5153 0.057 Uiso 1 1 calc R U .
C4 C 0.43829(14) 0.5792(5) 0.57873(13) 0.0460(8) Uani 1 1 d . . .
H4 H 0.4090 0.5171 0.5538 0.055 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 0.0181 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'
F F 0.0727 0.0534 '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'
Si Si 0.2541 0.3302 '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'
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 Zn1 N1 176.20(16) . 2_656
N1 Zn1 F1 91.90(8) . .
N1 Zn1 F1 91.90(8) 2_656 .
N1 Zn1 N2 90.00(10) . 8_566
N1 Zn1 N2 89.92(10) 2_656 8_566
F1 Zn1 N2 91.23(8) . 8_566
N1 Zn1 N2 89.92(10) . 7_566
N1 Zn1 N2 90.00(10) 2_656 7_566
F1 Zn1 N2 91.23(8) . 7_566
N2 Zn1 N2 177.54(16) 8_566 7_566
N1 Zn1 F2 88.10(8) . 1_565
N1 Zn1 F2 88.10(8) 2_656 1_565
F1 Zn1 F2 180.0 . 1_565
N2 Zn1 F2 88.77(8) 8_566 1_565
N2 Zn1 F2 88.77(8) 7_566 1_565
F3 Si1 F3 179.86(17) . 2_656
F3 Si1 F4 90.64(11) . .
F3 Si1 F4 89.36(11) 2_656 .
F3 Si1 F4 89.36(11) . 2_656
F3 Si1 F4 90.64(11) 2_656 2_656
F4 Si1 F4 179.60(17) . 2_656
F3 Si1 F1 89.93(9) . .
F3 Si1 F1 89.93(9) 2_656 .
F4 Si1 F1 89.80(9) . .
F4 Si1 F1 89.80(9) 2_656 .
F3 Si1 F2 90.07(9) . .
F3 Si1 F2 90.07(9) 2_656 .
F4 Si1 F2 90.20(9) . .
F4 Si1 F2 90.20(9) 2_656 .
F1 Si1 F2 180.0 . .
Si1 F1 Zn1 180.0 . .
Si1 F2 Zn1 180.0 . 1_545
C6 N2 C10 117.2(3) . .
C6 N2 Zn1 120.6(2) . 7_566
C10 N2 Zn1 122.2(2) . 7_566
C22 N3 C19 108.6(3) . .
C22 N3 H3 125.7 . .
C19 N3 H3 125.7 . .
C5 N1 C1 116.8(3) . .
C5 N1 Zn1 122.7(2) . .
C1 N1 Zn1 120.2(2) . .
C18 C19 N3 128.7(3) . .
C18 C19 C20 121.9(3) . .
N3 C19 C20 109.4(3) . .
C14 C21 C22 120.2(3) . .
C14 C21 C20 133.8(3) . .
C22 C21 C20 105.9(3) . .
N3 C22 C11 128.9(3) . .
N3 C22 C21 109.6(3) . .
C11 C22 C21 121.4(3) . .
C15 C20 C19 119.8(3) . .
C15 C20 C21 133.7(3) . .
C19 C20 C21 106.4(3) . .
C21 C14 C13 119.4(3) . .
C21 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C14 C13 C12 118.8(3) . .
C14 C13 C8 120.7(3) . .
C12 C13 C8 120.4(3) . .
C12 C11 C22 117.3(3) . .
C12 C11 H11 121.3 . .
C22 C11 H11 121.3 . .
C4 C3 C2 116.1(3) . .
C4 C3 C16 123.0(3) . .
C2 C3 C16 120.9(3) . .
C10 C9 C8 120.0(3) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C16 C15 C20 119.0(3) . .
C16 C15 H15 120.5 . .
C20 C15 H15 120.5 . .
C9 C8 C7 116.4(3) . .
C9 C8 C13 122.7(3) . .
C7 C8 C13 120.9(3) . .
C6 C7 C8 120.3(3) . .
C6 C7 H7 119.9 . .
C8 C7 H7 119.9 . .
N1 C5 C4 123.1(3) . .
N1 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
N1 C1 C2 123.4(3) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
N2 C10 C9 122.9(3) . .
N2 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
C1 C2 C3 120.1(3) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
N2 C6 C7 123.2(3) . .
N2 C6 H6 118.4 . .
C7 C6 H6 118.4 . .
C15 C16 C17 119.7(3) . .
C15 C16 C3 120.7(3) . .
C17 C16 C3 119.6(3) . .
C17 C18 C19 117.3(3) . .
C17 C18 H18 121.3 . .
C19 C18 H18 121.3 . .
C11 C12 C13 122.7(3) . .
C11 C12 H12 118.6 . .
C13 C12 H12 118.6 . .
C18 C17 C16 122.3(3) . .
C18 C17 H17 118.9 . .
C16 C17 H17 118.9 . .
C5 C4 C3 120.4(3) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.130(3) .
Zn1 N1 2.130(3) 2_656
Zn1 F1 2.137(3) .
Zn1 N2 2.138(3) 8_566
Zn1 N2 2.138(3) 7_566
Zn1 F2 2.171(3) 1_565
Si1 F3 1.6628(19) .
Si1 F3 1.6629(19) 2_656
Si1 F4 1.6795(19) .
Si1 F4 1.6795(19) 2_656
Si1 F1 1.713(3) .
Si1 F2 1.717(3) .
F2 Zn1 2.171(3) 1_545
N2 C6 1.339(4) .
N2 C10 1.344(4) .
N2 Zn1 2.139(3) 7_566
N3 C22 1.379(4) .
N3 C19 1.387(4) .
N3 H3 0.8800 .
N1 C5 1.336(4) .
N1 C1 1.345(4) .
C19 C18 1.385(5) .
C19 C20 1.408(4) .
C21 C14 1.383(5) .
C21 C22 1.413(4) .
C21 C20 1.461(4) .
C22 C11 1.391(5) .
C20 C15 1.396(5) .
C14 C13 1.400(5) .
C14 H14 0.9500 .
C13 C12 1.413(5) .
C13 C8 1.476(4) .
C11 C12 1.380(5) .
C11 H11 0.9500 .
C3 C4 1.392(5) .
C3 C2 1.394(5) .
C3 C16 1.481(4) .
C9 C10 1.386(5) .
C9 C8 1.393(5) .
C9 H9 0.9500 .
C15 C16 1.392(5) .
C15 H15 0.9500 .
C8 C7 1.395(5) .
C7 C6 1.377(5) .
C7 H7 0.9500 .
C5 C4 1.381(5) .
C5 H5 0.9500 .
C1 C2 1.373(5) .
C1 H1 0.9500 .
C10 H10 0.9500 .
C2 H2 0.9500 .
C6 H6 0.9500 .
C16 C17 1.406(5) .
C18 C17 1.383(5) .
C18 H18 0.9500 .
C12 H12 0.9500 .
C17 H17 0.9500 .
C4 H4 0.9500 .
