#------------------------------------------------------------------------------
#$Date: 2019-10-15 09:51:13 +0300 (Tue, 15 Oct 2019) $
#$Revision: 219354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/46/7234618.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_7234618
loop_
_publ_author_name
'Zhao-Feng Wu'
'Bin Tan'
'Zai-Lai Xie'
'Jing-Jing Fu'
'Xiao-Ying Huang'
_publ_section_title
;
 A photochromic dual-functional Mg-CP exhibits white-emission after
 modification with CuI
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2438
_journal_page_last               2441
_journal_paper_doi               10.1039/C6TC00244G
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C34 H32 Mg2 N2 O14'
_chemical_formula_weight         741.23
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 117.500(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.469(2)
_cell_length_b                   15.5386(12)
_cell_length_c                   14.540(3)
_cell_measurement_reflns_used    1805
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2542
_cell_measurement_theta_min      2.4855
_cell_volume                     3300.4(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.096
_diffrn_reflns_theta_min         2.622
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80023
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3578
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0586
_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)+(0.0740P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1727
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2797
_reflns_number_total             3578
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-2438.cif
_cod_data_source_block           compound-1
_cod_original_cell_volume        3300.4(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7234618
_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           2014-3
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.5000 0.49169(7) 0.7500 0.0136(3) Uani 1 2 d DS T P . .
Mg2 Mg 0.5000 0.5000 0.5000 0.0127(3) Uani 1 2 d DS . P . .
O1 O 0.58799(15) 0.58415(14) 0.75518(16) 0.0305(5) Uani 1 1 d . . . . .
O2 O 0.57563(15) 0.59357(13) 0.59774(15) 0.0294(5) Uani 1 1 d . . . . .
O3 O 0.91706(14) 0.90533(13) 0.91490(15) 0.0275(5) Uani 1 1 d . . . . .
O4 O 0.91903(14) 0.89850(13) 0.76338(15) 0.0279(5) Uani 1 1 d . . . . .
O5 O 0.41553(12) 0.48161(12) 0.57755(14) 0.0186(4) Uani 1 1 d D . . . .
H5A H 0.3643(16) 0.5076(16) 0.543(2) 0.028 Uiso 1 1 d D U . . .
H5B H 0.407(2) 0.4312(11) 0.5740(11) 0.028 Uiso 1 1 d D U . . .
C1 C 0.60618(17) 0.61723(16) 0.6889(2) 0.0181(5) Uani 1 1 d . . . . .
C2 C 0.67375(18) 0.68976(16) 0.7234(2) 0.0179(5) Uani 1 1 d . . . . .
C3 C 0.75630(19) 0.67662(18) 0.8098(2) 0.0244(6) Uani 1 1 d . . . . .
H3A H 0.7664 0.6258 0.8473 0.029 Uiso 1 1 calc R U . . .
C4 C 0.82505(19) 0.73884(18) 0.8415(2) 0.0252(6) Uani 1 1 d . . . . .
H4A H 0.8806 0.7287 0.8999 0.030 Uiso 1 1 calc R U . . .
C5 C 0.81237(17) 0.81395(16) 0.78872(19) 0.0173(5) Uani 1 1 d . . . . .
C6 C 0.72647(17) 0.83208(17) 0.7019(2) 0.0183(5) Uani 1 1 d . . . . .
C7 C 0.7077(2) 0.91255(18) 0.6502(2) 0.0275(6) Uani 1 1 d . . . . .
H7 H 0.7533 0.9543 0.6714 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6241(2) 0.9295(2) 0.5701(3) 0.0363(8) Uani 1 1 d . . . . .
H8A H 0.6126 0.9827 0.5371 0.044 Uiso 1 1 calc R U . . .
C9 C 0.5551(2) 0.8671(2) 0.5370(3) 0.0405(9) Uani 1 1 d . . . . .
H9C H 0.4980 0.8791 0.4818 0.049 Uiso 1 1 calc R U . . .
C10 C 0.57060(19) 0.7889(2) 0.5846(2) 0.0301(7) Uani 1 1 d . . . . .
H10C H 0.5239 0.7482 0.5614 0.036 Uiso 1 1 calc R U . . .
C11 C 0.65671(17) 0.76871(17) 0.6688(2) 0.0181(5) Uani 1 1 d . . . . .
C12 C 0.88857(17) 0.87817(16) 0.8247(2) 0.0171(5) Uani 1 1 d . . . . .
N1 N 0.23508(18) 0.5280(2) 0.4363(2) 0.0404(7) Uani 1 1 d . . . . .
C13 C 0.1936(2) 0.4590(3) 0.3807(3) 0.0464(9) Uani 1 1 d . . . . .
H13 H 0.2280 0.4090 0.3921 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1032(2) 0.4564(3) 0.3071(3) 0.0450(9) Uani 1 1 d . . . . .
H14 H 0.0780 0.4060 0.2705 0.054 Uiso 1 1 calc R U . . .
C15 C 0.0495(2) 0.5302(2) 0.2880(3) 0.0356(8) Uani 1 1 d . . . . .
C16 C 0.0929(2) 0.6028(2) 0.3435(3) 0.0375(8) Uani 1 1 d . . . . .
H16 H 0.0608 0.6543 0.3322 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1842(2) 0.5991(2) 0.4159(3) 0.0396(8) Uani 1 1 d . . . . .
H17 H 0.2117 0.6489 0.4525 0.047 Uiso 1 1 calc R U . . .
O6 O 0.3593(3) 0.3131(2) 0.5645(3) 0.0879(12) Uani 1 1 d D . . . .
H6A H 0.371(5) 0.266(3) 0.601(4) 0.132 Uiso 1 1 d D U . . .
H6B H 0.366(5) 0.299(2) 0.512(3) 0.132 Uiso 1 1 d D U . . .
O7 O 0.6201(3) 0.6950(2) 0.9296(3) 0.0761(10) Uani 1 1 d D . . . .
H7A H 0.610(4) 0.661(3) 0.875(3) 0.114 Uiso 1 1 d D U . . .
H7B H 0.620(4) 0.658(3) 0.976(3) 0.114 Uiso 1 1 d D 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'
Mg Mg 0.0486 0.0363 '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'
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
O1 Mg1 O1 89.16(14) 2_656 .
O1 Mg1 O4 91.10(9) 2_656 3_445
O1 Mg1 O4 173.24(8) . 3_445
O1 Mg1 O4 173.24(8) 2_656 4_646
O1 Mg1 O4 91.10(9) . 4_646
O4 Mg1 O4 89.44(13) 3_445 4_646
O1 Mg1 O5 86.78(8) 2_656 .
O1 Mg1 O5 98.95(8) . .
O4 Mg1 O5 87.80(8) 3_445 .
O4 Mg1 O5 86.51(8) 4_646 .
O1 Mg1 O5 98.95(8) 2_656 2_656
O1 Mg1 O5 86.79(8) . 2_656
O4 Mg1 O5 86.51(8) 3_445 2_656
O4 Mg1 O5 87.80(8) 4_646 2_656
O5 Mg1 O5 171.99(11) . 2_656
O1 Mg1 Mg2 71.37(6) 2_656 2_656
O1 Mg1 Mg2 105.60(6) . 2_656
O4 Mg1 Mg2 68.15(6) 3_445 2_656
O4 Mg1 Mg2 115.00(6) 4_646 2_656
O5 Mg1 Mg2 146.50(5) . 2_656
O5 Mg1 Mg2 34.01(5) 2_656 2_656
O1 Mg1 Mg2 105.60(6) 2_656 .
O1 Mg1 Mg2 71.37(6) . .
O4 Mg1 Mg2 115.00(6) 3_445 .
O4 Mg1 Mg2 68.15(6) 4_646 .
O5 Mg1 Mg2 34.01(5) . .
O5 Mg1 Mg2 146.50(5) 2_656 .
Mg2 Mg1 Mg2 175.93(4) 2_656 .
O3 Mg2 O3 180.0 8_465 4_646
O3 Mg2 O2 85.91(9) 8_465 .
O3 Mg2 O2 94.09(9) 4_646 .
O3 Mg2 O2 94.09(9) 8_465 5_666
O3 Mg2 O2 85.91(9) 4_646 5_666
O2 Mg2 O2 180.0 . 5_666
O3 Mg2 O5 90.01(8) 8_465 5_666
O3 Mg2 O5 89.99(8) 4_646 5_666
O2 Mg2 O5 86.31(8) . 5_666
O2 Mg2 O5 93.69(8) 5_666 5_666
O3 Mg2 O5 89.98(8) 8_465 .
O3 Mg2 O5 90.02(8) 4_646 .
O2 Mg2 O5 93.68(8) . .
O2 Mg2 O5 86.31(8) 5_666 .
O5 Mg2 O5 180.0 5_666 .
O3 Mg2 Mg1 109.22(6) 8_465 .
O3 Mg2 Mg1 70.78(6) 4_646 .
O2 Mg2 Mg1 66.77(6) . .
O2 Mg2 Mg1 113.23(6) 5_666 .
O5 Mg2 Mg1 144.82(5) 5_666 .
O5 Mg2 Mg1 35.18(5) . .
O3 Mg2 Mg1 70.78(6) 8_465 5_666
O3 Mg2 Mg1 109.22(6) 4_646 5_666
O2 Mg2 Mg1 113.23(6) . 5_666
O2 Mg2 Mg1 66.77(6) 5_666 5_666
O5 Mg2 Mg1 35.18(5) 5_666 5_666
O5 Mg2 Mg1 144.82(5) . 5_666
Mg1 Mg2 Mg1 180.0 . 5_666
C1 O1 Mg1 133.70(18) . .
C1 O2 Mg2 141.66(18) . .
C12 O3 Mg2 135.95(18) . 4_656
C12 O4 Mg1 138.08(18) . 3
Mg2 O5 Mg1 110.81(8) . .
Mg2 O5 H5A 109(2) . .
Mg1 O5 H5A 124(2) . .
Mg2 O5 H5B 103.2(12) . .
Mg1 O5 H5B 98.1(12) . .
H5A O5 H5B 110(2) . .
O2 C1 O1 125.7(2) . .
O2 C1 C2 117.0(2) . .
O1 C1 C2 117.3(2) . .
C3 C2 C11 119.8(2) . .
C3 C2 C1 117.5(2) . .
C11 C2 C1 122.6(2) . .
C2 C3 C4 120.6(3) . .
C2 C3 H3A 119.7 . .
C4 C3 H3A 119.7 . .
C5 C4 C3 121.2(3) . .
C5 C4 H4A 119.4 . .
C3 C4 H4A 119.4 . .
C4 C5 C6 120.1(2) . .
C4 C5 C12 119.3(2) . .
C6 C5 C12 120.5(2) . .
C7 C6 C11 119.2(2) . .
C7 C6 C5 122.0(2) . .
C11 C6 C5 118.8(2) . .
C8 C7 C6 120.8(3) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 120.1(3) . .
C7 C8 H8A 119.9 . .
C9 C8 H8A 119.9 . .
C10 C9 C8 120.7(3) . .
C10 C9 H9C 119.6 . .
C8 C9 H9C 119.6 . .
C9 C10 C11 121.0(3) . .
C9 C10 H10C 119.5 . .
C11 C10 H10C 119.5 . .
C10 C11 C2 122.4(2) . .
C10 C11 C6 118.1(2) . .
C2 C11 C6 119.4(2) . .
O3 C12 O4 125.9(2) . .
O3 C12 C5 116.2(2) . .
O4 C12 C5 117.9(2) . .
C13 N1 C17 116.1(3) . .
N1 C13 C14 124.4(4) . .
N1 C13 H13 117.8 . .
C14 C13 H13 117.8 . .
C13 C14 C15 119.3(4) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
C16 C15 C14 116.5(3) . .
C16 C15 C15 121.9(2) . 2
C14 C15 C15 121.6(2) . 2
C15 C16 C17 119.9(3) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
N1 C17 C16 123.7(3) . .
N1 C17 H17 118.1 . .
C16 C17 H17 118.1 . .
H6A O6 H6B 104(3) . .
H7A O7 H7B 103(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.017(2) 2_656
Mg1 O1 2.017(2) .
Mg1 O4 2.038(2) 3_445
Mg1 O4 2.038(2) 4_646
Mg1 O5 2.2418(19) .
Mg1 O5 2.2418(19) 2_656
Mg1 Mg2 3.6372(7) 2_656
Mg1 Mg2 3.6372(7) .
Mg2 O3 2.0000(19) 8_465
Mg2 O3 2.0000(19) 4_646
Mg2 O2 2.0126(19) .
Mg2 O2 2.0126(19) 5_666
Mg2 O5 2.1764(18) 5_666
Mg2 O5 2.1765(18) .
Mg2 Mg1 3.6372(7) 5_666
O1 C1 1.244(3) .
O2 C1 1.237(3) .
O3 C12 1.244(3) .
O3 Mg2 2.0000(19) 4_656
O4 C12 1.249(3) .
O4 Mg1 2.038(2) 3
O5 H5A 0.859(17) .
O5 H5B 0.793(16) .
C1 C2 1.498(3) .
C2 C3 1.375(4) .
C2 C11 1.417(4) .
C3 C4 1.395(4) .
C3 H3A 0.9300 .
C4 C5 1.359(4) .
C4 H4A 0.9300 .
C5 C6 1.423(4) .
C5 C12 1.496(3) .
C6 C7 1.418(4) .
C6 C11 1.418(3) .
C7 C8 1.357(4) .
C7 H7 0.9300 .
C8 C9 1.399(5) .
C8 H8A 0.9300 .
C9 C10 1.363(4) .
C9 H9C 0.9300 .
C10 C11 1.416(4) .
C10 H10C 0.9300 .
N1 C13 1.327(5) .
N1 C17 1.335(5) .
C13 C14 1.376(5) .
C13 H13 0.9300 .
C14 C15 1.396(5) .
C14 H14 0.9300 .
C15 C16 1.379(5) .
C15 C15 1.489(6) 2
C16 C17 1.382(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
O6 H6A 0.869(19) .
O6 H6B 0.845(19) .
O7 H7A 0.905(19) .
O7 H7B 0.896(19) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A N1 0.859(17) 1.99(2) 2.816(3) 160(3) .
O5 H5B O6 0.793(16) 1.977(19) 2.755(4) 167(3) .
O7 H7A O1 0.905(19) 2.00(2) 2.905(4) 179(6) .
O7 H7B O3 0.896(19) 2.17(3) 3.033(4) 161(6) 7_667
O5 H5A N1 0.859(17) 1.99(2) 2.816(3) 160(3) .
O5 H5B O6 0.793(16) 1.977(19) 2.755(4) 167(3) .
C17 H17 O7 0.93 2.60 3.312(5) 134.2 2_656
O7 H7A O1 0.905(19) 2.00(2) 2.905(4) 179(6) .
O7 H7B O3 0.896(19) 2.17(3) 3.033(4) 161(6) 7_667
