#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/97/7109795.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_7109795
loop_
_publ_author_name
'Yanyan Wang'
'Yi Li'
'Yan Yan'
'Jun Xu'
'Buyuan Guan'
'Qiang Wang'
'Jiyang Li'
'Jihong Yu'
_publ_section_title
;
 Luminescent carbon dots in a new magnesium aluminophosphate zeolite
;
_journal_name_full               Chem.Commun.
_journal_page_first              9006
_journal_paper_doi               10.1039/c3cc43375g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C2.5 H7 Al3 Mg N O16 P4'
_chemical_formula_weight         536.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.037(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4084(5)
_cell_length_b                   14.4558(9)
_cell_length_c                   16.3592(8)
_cell_measurement_reflns_used    4274
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.01
_cell_volume                     1721.42(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.0cm
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12471
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.8825
_exptl_absorpt_correction_T_min  0.8042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4274
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0434
_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)+(0.0475P)²+3.4908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                3470
_reflns_number_total             4274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43375g.txt
_cod_data_source_block           JU92-300
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C2.50 H7 Al3 Mg N O16 P4'
_cod_database_code               7109795
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
P1 P 0.85310(11) 0.66451(6) 0.24313(6) 0.01511(18) Uani 1 1 d .
P2 P 1.21497(11) 0.71085(6) 0.60391(6) 0.01425(17) Uani 1 1 d .
P3 P 0.70107(12) 0.94568(6) 0.29470(6) 0.01675(18) Uani 1 1 d .
P4 P 0.59773(12) 0.64195(6) 0.43013(6) 0.01600(18) Uani 1 1 d .
Al1 Al 0.86474(13) 0.77199(6) 0.41543(7) 0.0145(2) Uani 1 1 d .
Al2 Al 0.59388(13) 0.82161(7) 0.11784(7) 0.0159(2) Uani 1 1 d .
Al3 Al 1.22885(13) 0.64492(6) 0.24416(7) 0.0137(2) Uani 1 1 d .
Mg1 Mg 0.72830(16) 0.49272(8) 0.32343(8) 0.0180(2) Uani 1 1 d .
O1 O 1.1483(4) 0.62153(17) 0.6217(2) 0.0289(6) Uani 1 1 d .
O2 O 1.3627(3) 0.69446(19) 0.57710(18) 0.0276(6) Uani 1 1 d .
O3 O 1.0599(3) 0.76657(18) 0.52366(17) 0.0268(6) Uani 1 1 d .
O4 O 0.3900(3) 0.64354(19) 0.36261(17) 0.0264(6) Uani 1 1 d .
O5 O 1.2977(3) 0.77336(17) 0.69143(17) 0.0238(5) Uani 1 1 d .
O6 O 0.6938(3) 0.71327(17) 0.15887(18) 0.0268(6) Uani 1 1 d .
O7 O 0.8024(4) 0.56502(17) 0.24614(19) 0.0289(6) Uani 1 1 d .
O8 O 0.8264(3) 0.88856(16) 0.38356(16) 0.0222(5) Uani 1 1 d .
O9 O 0.6892(4) 0.56402(18) 0.40990(19) 0.0300(6) Uani 1 1 d .
O10 O 0.6287(3) 0.63689(19) 0.52985(17) 0.0274(6) Uani 1 1 d .
O11 O 0.6734(4) 0.73527(18) 0.4195(2) 0.0302(6) Uani 1 1 d .
O12 O 0.6960(4) 0.89933(18) 0.21001(17) 0.0297(6) Uani 1 1 d .
O13 O 1.0167(4) 0.6720(2) 0.2287(2) 0.0318(6) Uani 1 1 d .
O14 O 0.7980(4) 1.03875(17) 0.31025(18) 0.0316(6) Uani 1 1 d .
O15 O 0.5132(4) 0.9562(2) 0.28160(19) 0.0325(6) Uani 1 1 d .
O16 O 0.8995(4) 0.71370(19) 0.33416(18) 0.0340(7) Uani 1 1 d .
N1 N 0.4114(12) 0.9871(6) 0.4416(6) 0.052(2) Uani 0.50 1 d P
N2 N 0.2350(9) 0.9438(5) 0.4055(4) 0.0757(16) Uani 0.50 1 d P
C1 C 0.4303(8) 1.0688(4) 0.5166(3) 0.0491(12) Uani 1 1 d U
C2 C 0.2548(16) 1.0137(8) 0.4775(7) 0.053(2) Uani 0.50 1 d PU
C3 C 0.385(2) 0.8845(8) 0.4409(9) 0.070(3) Uani 0.50 1 d PU
C4 C 0.2350(9) 0.9438(5) 0.4055(4) 0.0757(16) Uani 0.50 1 d PU
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'
Al Al 0.0645 0.0514 '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'
P P 0.1023 0.0942 '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
O7 P1 O13 111.60(16) . .
O7 P1 O16 110.70(16) . .
O13 P1 O16 108.24(17) . .
O7 P1 O6 109.53(16) . .
O13 P1 O6 106.32(16) . .
O16 P1 O6 110.35(15) . .
O1 P2 O2 111.11(16) . .
O1 P2 O5 111.51(15) . .
O2 P2 O5 107.78(14) . .
O1 P2 O3 112.27(16) . .
O2 P2 O3 107.46(15) . .
O5 P2 O3 106.45(14) . .
O1 P2 Mg1 27.23(11) . 3_766
O2 P2 Mg1 88.39(11) . 3_766
O5 P2 Mg1 106.77(11) . 3_766
O3 P2 Mg1 136.29(11) . 3_766
O15 P3 O12 111.69(16) . .
O15 P3 O14 111.86(17) . .
O12 P3 O14 108.02(16) . .
O15 P3 O8 111.44(15) . .
O12 P3 O8 108.51(15) . .
O14 P3 O8 105.02(14) . .
O9 P4 O10 111.81(15) . .
O9 P4 O4 112.35(16) . .
O10 P4 O4 107.24(14) . .
O9 P4 O11 110.40(16) . .
O10 P4 O11 107.79(16) . .
O4 P4 O11 107.00(15) . .
O3 Al1 O16 109.38(14) . .
O3 Al1 O11 112.09(14) . .
O16 Al1 O11 113.67(15) . .
O3 Al1 O8 106.94(13) . .
O16 Al1 O8 108.65(13) . .
O11 Al1 O8 105.79(13) . .
O10 Al2 O12 106.64(14) 4_575 .
O10 Al2 O2 110.83(13) 4_575 4_475
O12 Al2 O2 113.37(14) . 4_475
O10 Al2 O6 112.66(14) 4_575 .
O12 Al2 O6 108.37(13) . .
O2 Al2 O6 105.08(13) 4_475 .
O13 Al3 O4 110.06(14) . 1_655
O13 Al3 O5 110.74(13) . 4_575
O4 Al3 O5 107.38(13) 1_655 4_575
O13 Al3 O14 105.56(15) . 2_745
O4 Al3 O14 113.26(14) 1_655 2_745
O5 Al3 O14 109.87(14) 4_575 2_745
O9 Mg1 O1 111.83(13) . 3_766
O9 Mg1 O15 107.91(13) . 2_645
O1 Mg1 O15 104.97(13) 3_766 2_645
O9 Mg1 O7 114.67(12) . .
O1 Mg1 O7 119.17(13) 3_766 .
O15 Mg1 O7 95.83(13) 2_645 .
O9 Mg1 P2 106.11(9) . 3_766
O1 Mg1 P2 20.87(8) 3_766 3_766
O15 Mg1 P2 88.50(10) 2_645 3_766
O7 Mg1 P2 135.15(9) . 3_766
P2 O1 Mg1 131.90(17) . 3_766
P2 O2 Al2 146.08(18) . 4_676
P2 O3 Al1 150.82(18) . .
P4 O4 Al3 141.65(17) . 1_455
P2 O5 Al3 139.60(17) . 4_576
P1 O6 Al2 142.72(17) . .
P1 O7 Mg1 135.53(17) . .
P3 O8 Al1 137.41(16) . .
P4 O9 Mg1 150.72(19) . .
P4 O10 Al2 151.04(19) . 4_576
P4 O11 Al1 136.07(18) . .
P3 O12 Al2 149.1(2) . .
P1 O13 Al3 157.0(2) . .
P3 O14 Al3 140.73(18) . 2_755
P3 O15 Mg1 135.18(17) . 2_655
P1 O16 Al1 158.6(2) . .
C1 N1 N2 118.6(8) 3_676 .
C1 N1 C3 62.4(7) 3_676 .
N2 N1 C3 56.3(7) . .
C1 N1 C1 109.5(6) 3_676 .
N2 N1 C1 108.2(6) . .
C3 N1 C1 132.1(7) . .
C1 N1 C2 131.0(6) 3_676 .
N2 N1 C2 55.4(5) . .
C3 N1 C2 94.9(8) . .
C1 N1 C2 52.9(5) . .
C1 N1 N1 61.2(5) 3_676 3_676
N2 N1 N1 132.1(8) . 3_676
C3 N1 N1 104.9(8) . 3_676
C1 N1 N1 48.3(5) . 3_676
C2 N1 N1 87.7(7) . 3_676
C3 N2 N1 64.1(7) . .
C3 N2 C2 111.6(8) . .
N1 N2 C2 72.4(7) . .
N1 C1 C3 61.8(6) 3_676 3_676
N1 C1 C2 112.8(7) 3_676 .
C3 C1 C2 174.6(7) 3_676 .
N1 C1 N1 70.5(6) 3_676 .
C3 C1 N1 110.9(6) 3_676 .
C2 C1 N1 66.3(5) . .
N2 C2 C1 113.0(8) . .
N2 C2 N1 52.2(5) . .
C1 C2 N1 60.8(6) . .
N2 C3 N1 59.6(6) . .
N2 C3 C1 115.3(9) . 3_676
N1 C3 C1 55.8(6) . 3_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O7 1.508(3) .
P1 O13 1.511(3) .
P1 O16 1.515(3) .
P1 O6 1.531(3) .
P2 O1 1.493(3) .
P2 O2 1.528(2) .
P2 O5 1.534(2) .
P2 O3 1.536(2) .
P2 Mg1 3.1198(14) 3_766
P3 O15 1.492(3) .
P3 O12 1.520(3) .
P3 O14 1.527(3) .
P3 O8 1.540(2) .
P4 O9 1.492(3) .
P4 O10 1.520(2) .
P4 O4 1.529(3) .
P4 O11 1.538(3) .
Al1 O3 1.710(3) .
Al1 O16 1.718(3) .
Al1 O11 1.726(3) .
Al1 O8 1.746(2) .
Al2 O10 1.715(2) 4_575
Al2 O12 1.725(3) .
Al2 O2 1.726(3) 4_475
Al2 O6 1.745(3) .
Al3 O13 1.717(3) .
Al3 O4 1.721(3) 1_655
Al3 O5 1.725(2) 4_575
Al3 O14 1.731(3) 2_745
Mg1 O9 1.907(3) .
Mg1 O1 1.918(3) 3_766
Mg1 O15 1.965(3) 2_645
Mg1 O7 1.967(3) .
Mg1 P2 3.1198(14) 3_766
O1 Mg1 1.918(3) 3_766
O2 Al2 1.726(3) 4_676
O4 Al3 1.721(3) 1_455
O5 Al3 1.725(2) 4_576
O10 Al2 1.715(2) 4_576
O14 Al3 1.731(3) 2_755
O15 Mg1 1.965(3) 2_655
N1 C1 1.408(9) 3_676
N1 N2 1.437(11) .
N1 C3 1.499(15) .
N1 C1 1.652(11) .
N1 C2 1.732(13) .
N1 N1 1.778(19) 3_676
N2 C3 1.387(13) .
N2 C2 1.496(12) .
C1 N1 1.408(9) 3_676
C1 C3 1.508(16) 3_676
C1 C2 1.509(13) .
C3 C1 1.508(16) 3_676
