#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:47:00 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223606 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/25/7232588.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_7232588
loop_
_publ_author_name
'Wan, Ke-Ke'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 6,6′-(Perfluoropropane-2,2-diyl)bis(2,3-dihydrophthalazine-1,4-dione)-based
 coordination polymers and their sensing properties towards Cr2O72−
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3086
_journal_paper_doi               10.1039/C9CE00507B
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C19 H10 F6 Mg N4 O5'
_chemical_formula_weight         512.62
_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-2018/3
_audit_update_record
;
2019-03-11 deposited with the CCDC.    2019-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.811(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.5990(16)
_cell_length_b                   7.4499(3)
_cell_length_c                   14.2144(6)
_cell_measurement_reflns_used    8087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4683
_cell_measurement_theta_min      2.7926
_cell_volume                     3793.6(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.793
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0489
_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)+(0.0456P)²+7.7097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1219
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3013
_reflns_number_total             4360
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00507b2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7232586--7232591.cif.'
_cod_database_code               7232588
_shelx_shelxl_version_number     2018/3
_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.
;
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
Mg1 Mg 0.19431(2) 0.20156(11) 0.19582(6) 0.0183(2) Uani 1 1 d . .
O1 O 0.20343(5) 0.4539(2) 0.14948(12) 0.0206(4) Uani 1 1 d . .
O2 O 0.16471(5) 0.7029(2) -0.21013(12) 0.0247(4) Uani 1 1 d . .
O3 O 0.20034(5) 0.9637(2) 0.27583(13) 0.0220(4) Uani 1 1 d . .
O4 O 0.14780(5) 0.8424(2) 0.59496(12) 0.0270(4) Uani 1 1 d . .
N1 N 0.21700(6) 0.5163(3) 0.00681(16) 0.0270(5) Uani 1 1 d . .
N2 N 0.20496(6) 0.5808(3) -0.08569(16) 0.0295(5) Uani 1 1 d . .
H2A H 0.221065 0.577365 -0.122018 0.035 Uiso 1 1 calc R U
N3 N 0.20570(6) 0.9467(3) 0.43709(15) 0.0247(5) Uani 1 1 d . .
H3A H 0.228798 0.975276 0.442389 0.030 Uiso 1 1 calc R U
N4 N 0.19357(6) 0.9209(3) 0.52190(15) 0.0260(5) Uani 1 1 d . .
F1 F 0.05692(5) 1.0045(2) 0.09051(13) 0.0419(5) Uani 1 1 d . .
F2 F 0.02207(5) 0.8863(3) 0.17756(13) 0.0510(5) Uani 1 1 d . .
F3 F 0.01511(5) 0.8111(3) 0.02990(12) 0.0421(5) Uani 1 1 d . .
F4 F 0.07339(5) 0.3980(2) 0.18440(13) 0.0450(5) Uani 1 1 d . .
F5 F 0.02038(5) 0.5254(3) 0.17709(14) 0.0515(5) Uani 1 1 d . .
F6 F 0.03865(5) 0.4583(2) 0.04826(12) 0.0401(4) Uani 1 1 d . .
C1 C 0.10983(7) 0.7321(3) -0.09305(17) 0.0211(5) Uani 1 1 d . .
H1B H 0.102507 0.772555 -0.155984 0.025 Uiso 1 1 calc R U
C2 C 0.08611(7) 0.7486(4) -0.03029(18) 0.0223(6) Uani 1 1 d . .
H2B H 0.063002 0.803291 -0.050755 0.027 Uiso 1 1 calc R U
C3 C 0.09615(7) 0.6844(3) 0.06436(17) 0.0178(5) Uani 1 1 d . .
C4 C 0.13008(7) 0.5971(3) 0.09235(17) 0.0176(5) Uani 1 1 d . .
H4B H 0.136251 0.545162 0.153019 0.021 Uiso 1 1 calc R U
C5 C 0.15513(7) 0.5864(3) 0.03037(17) 0.0164(5) Uani 1 1 d . .
C6 C 0.14481(7) 0.6548(3) -0.06250(17) 0.0169(5) Uani 1 1 d . .
C7 C 0.19285(7) 0.5149(3) 0.06302(17) 0.0179(5) Uani 1 1 d . .
C8 C 0.17171(7) 0.6473(3) -0.12553(18) 0.0189(5) Uani 1 1 d . .
C9 C 0.09872(7) 0.7608(4) 0.41282(18) 0.0229(6) Uani 1 1 d . .
H9A H 0.088692 0.741020 0.466981 0.027 Uiso 1 1 calc R U
C10 C 0.07842(7) 0.7167(4) 0.32318(18) 0.0238(6) Uani 1 1 d . .
H10A H 0.055234 0.662103 0.317791 0.029 Uiso 1 1 calc R U
C11 C 0.09216(7) 0.7527(3) 0.23945(17) 0.0191(5) Uani 1 1 d . .
C12 C 0.12603(7) 0.8382(3) 0.24883(17) 0.0186(5) Uani 1 1 d . .
H12A H 0.134532 0.873332 0.194307 0.022 Uiso 1 1 calc R U
C13 C 0.14767(7) 0.8724(3) 0.33988(17) 0.0176(5) Uani 1 1 d . .
C14 C 0.13423(7) 0.8350(3) 0.42260(17) 0.0179(5) Uani 1 1 d . .
C15 C 0.18575(7) 0.9325(3) 0.34853(18) 0.0190(5) Uani 1 1 d . .
C16 C 0.15867(7) 0.8694(3) 0.51626(18) 0.0205(5) Uani 1 1 d . .
C17 C 0.07027(7) 0.7037(3) 0.13763(17) 0.0205(5) Uani 1 1 d . .
C18 C 0.04083(8) 0.8520(4) 0.1085(2) 0.0297(6) Uani 1 1 d . .
C19 C 0.05023(8) 0.5202(4) 0.1374(2) 0.0298(6) Uani 1 1 d . .
OW1 O 0.25029(6) 0.2118(3) 0.25406(18) 0.0490(7) Uani 1 1 d . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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
O2 Mg1 O4 92.23(8) 6_566 6_565
O2 Mg1 O1 91.98(8) 6_566 .
O4 Mg1 O1 95.17(8) 6_565 .
O2 Mg1 OW1 110.35(10) 6_566 .
O4 Mg1 OW1 157.38(10) 6_565 .
O1 Mg1 OW1 83.11(8) . .
O2 Mg1 O3 87.12(8) 6_566 1_545
O4 Mg1 O3 103.23(8) 6_565 1_545
O1 Mg1 O3 161.59(8) . 1_545
OW1 Mg1 O3 79.99(8) . 1_545
O2 Mg1 N4 147.43(8) 6_566 6_565
O4 Mg1 N4 55.27(7) 6_565 6_565
O1 Mg1 N4 89.25(7) . 6_565
OW1 Mg1 N4 102.11(10) . 6_565
O3 Mg1 N4 101.35(8) 1_545 6_565
O2 Mg1 C16 118.71(8) 6_566 6_565
O4 Mg1 C16 27.34(8) 6_565 6_565
O1 Mg1 C16 87.37(8) . 6_565
OW1 Mg1 C16 130.25(10) . 6_565
O3 Mg1 C16 109.16(8) 1_545 6_565
N4 Mg1 C16 28.83(7) 6_565 6_565
C7 O1 Mg1 126.37(16) . .
C8 O2 Mg1 136.42(17) . 6_565
C15 O3 Mg1 125.36(16) . 1_565
C16 O4 Mg1 106.23(16) . 6_566
C7 N1 N2 117.4(2) . .
C8 N2 N1 128.3(2) . .
C15 N3 N4 127.3(2) . .
C16 N4 N3 117.9(2) . .
C16 N4 Mg1 77.29(15) . 6_566
N3 N4 Mg1 157.79(17) . 6_566
C2 C1 C6 119.9(2) . .
C1 C2 C3 121.1(2) . .
C4 C3 C2 118.6(2) . .
C4 C3 C17 119.0(2) . .
C2 C3 C17 122.4(2) . .
C3 C4 C5 120.7(2) . .
C6 C5 C4 119.4(2) . .
C6 C5 C7 119.3(2) . .
C4 C5 C7 121.2(2) . .
C1 C6 C5 120.1(2) . .
C1 C6 C8 121.2(2) . .
C5 C6 C8 118.7(2) . .
O1 C7 N1 118.4(2) . .
O1 C7 C5 120.6(2) . .
N1 C7 C5 121.0(2) . .
O2 C8 N2 121.6(2) . .
O2 C8 C6 123.2(2) . .
N2 C8 C6 115.2(2) . .
C10 C9 C14 120.2(2) . .
C9 C10 C11 121.2(2) . .
C12 C11 C10 118.5(2) . .
C12 C11 C17 118.9(2) . .
C10 C11 C17 122.6(2) . .
C11 C12 C13 120.2(2) . .
C14 C13 C12 121.0(2) . .
C14 C13 C15 119.4(2) . .
C12 C13 C15 119.3(2) . .
C13 C14 C9 118.6(2) . .
C13 C14 C16 118.5(2) . .
C9 C14 C16 122.9(2) . .
O3 C15 N3 120.9(2) . .
O3 C15 C13 122.9(2) . .
N3 C15 C13 116.1(2) . .
O4 C16 N4 117.6(2) . .
O4 C16 C14 121.7(2) . .
N4 C16 C14 120.6(2) . .
O4 C16 Mg1 46.42(12) . 6_566
N4 C16 Mg1 73.87(14) . 6_566
C14 C16 Mg1 157.04(18) . 6_566
C18 C17 C11 106.4(2) . .
C18 C17 C19 109.1(2) . .
C11 C17 C19 111.4(2) . .
C18 C17 C3 112.1(2) . .
C11 C17 C3 112.3(2) . .
C19 C17 C3 105.7(2) . .
F1 C18 F2 107.1(2) . .
F1 C18 F3 107.3(2) . .
F2 C18 F3 106.1(2) . .
F1 C18 C17 110.6(2) . .
F2 C18 C17 112.2(2) . .
F3 C18 C17 113.2(2) . .
F4 C19 F5 107.5(2) . .
F4 C19 F6 106.7(2) . .
F5 C19 F6 106.5(2) . .
F4 C19 C17 110.5(2) . .
F5 C19 C17 113.8(2) . .
F6 C19 C17 111.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O2 2.0149(19) 6_566
Mg1 O4 2.0152(19) 6_565
Mg1 O1 2.0420(18) .
Mg1 OW1 2.048(2) .
Mg1 O3 2.0925(19) 1_545
Mg1 N4 2.630(2) 6_565
Mg1 C16 2.671(3) 6_565
O1 C7 1.293(3) .
O2 C8 1.248(3) .
O3 C15 1.278(3) .
O4 C16 1.278(3) .
N1 C7 1.307(3) .
N1 N2 1.384(3) .
N2 C8 1.328(3) .
N3 C15 1.324(3) .
N3 N4 1.381(3) .
N4 C16 1.320(3) .
F1 C18 1.328(3) .
F2 C18 1.333(3) .
F3 C18 1.341(3) .
F4 C19 1.328(3) .
F5 C19 1.329(3) .
F6 C19 1.333(3) .
C1 C2 1.372(4) .
C1 C6 1.390(3) .
C2 C3 1.404(3) .
C3 C4 1.386(3) .
C3 C17 1.551(3) .
C4 C5 1.398(3) .
C5 C6 1.393(3) .
C5 C7 1.464(3) .
C6 C8 1.462(3) .
C9 C10 1.377(4) .
C9 C14 1.393(4) .
C10 C11 1.409(3) .
C11 C12 1.376(3) .
C11 C17 1.548(3) .
C12 C13 1.396(3) .
C13 C14 1.392(3) .
C13 C15 1.445(3) .
C14 C16 1.466(3) .
C17 C18 1.540(4) .
C17 C19 1.551(4) .
