#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/60/7106005.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_7106005
loop_
_publ_author_name
'Ning Li'
'Feilong Jiang'
'Lian Chen'
'Xingjun Li'
'Qihui Chen'
'Maochun Hong'
_publ_section_title
;
 From discrete octahedral nanocages to 1D coordination polymer:
 Coordination-driven a single-crystal-to-single-crystal transformation via
 anion exchange
;
_journal_name_full               Chem.Commun.
_journal_page_first              2327
_journal_paper_doi               10.1039/c0cc04601a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C15 H17 N6 O2 P'
_chemical_formula_weight         344.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.689(2)
_cell_length_b                   12.097(3)
_cell_length_c                   16.266(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1709.7(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13269
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.7600
_exptl_crystal_size_mid          0.5000
_exptl_crystal_size_min          0.1600
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0508
_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)+(0.1028P)²+0.3920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                3681
_reflns_number_total             3878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04601A.TXT
_cod_data_source_block           c:\xyr-1-10-\1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7106005
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.61254(6) 0.64756(5) 0.22326(3) 0.03067(17) Uani 1 1 d . . .
O1 O 0.68472(19) 0.54093(14) 0.24448(11) 0.0392(4) Uani 1 1 d . . .
N1 N 0.4358(2) 0.63761(19) 0.18972(12) 0.0377(4) Uani 1 1 d . . .
H1 H 0.4140 0.6751 0.1449 0.045 Uiso 1 1 calc R . .
C1 C 0.3148(2) 0.57637(19) 0.22392(16) 0.0357(5) Uani 1 1 d . . .
N2 N 0.6029(2) 0.73602(18) 0.29999(12) 0.0373(4) Uani 1 1 d . . .
H2A H 0.5118 0.7658 0.3082 0.045 Uiso 1 1 calc R . .
C10 C 0.8735(3) 0.7448(3) 0.34194(19) 0.0488(6) Uani 1 1 d . . .
H10 H 0.8996 0.6998 0.2962 0.059 Uiso 1 1 calc R . .
C11 C 0.7340(3) 0.6735(2) 0.07008(14) 0.0371(5) Uani 1 1 d . . .
C13 C 0.8396(4) 0.7127(3) -0.06231(15) 0.0521(7) Uani 1 1 d . . .
H13 H 0.8900 0.7625 -0.0986 0.062 Uiso 1 1 calc R . .
N3 N 0.7030(3) 0.71454(17) 0.14927(12) 0.0382(4) Uani 1 1 d . . .
H3A H 0.7347 0.7820 0.1604 0.046 Uiso 1 1 calc R . .
N5 N 0.9884(3) 0.7799(3) 0.3911(2) 0.0630(7) Uani 1 1 d . . .
C6 C 0.7185(3) 0.7707(2) 0.35406(14) 0.0380(5) Uani 1 1 d . . .
C7 C 0.6816(4) 0.8329(3) 0.42270(16) 0.0529(7) Uani 1 1 d . . .
H7 H 0.5777 0.8522 0.4340 0.064 Uiso 1 1 calc R . .
C2 C 0.1687(3) 0.5839(3) 0.1886(2) 0.0555(7) Uani 1 1 d . . .
H2 H 0.1517 0.6306 0.1426 0.067 Uiso 1 1 calc R . .
C12 C 0.8073(4) 0.7424(3) 0.01496(16) 0.0515(7) Uani 1 1 d . . .
H12 H 0.8362 0.8142 0.0328 0.062 Uiso 1 1 calc R . .
C14 C 0.7992(4) 0.6115(3) -0.08747(17) 0.0598(8) Uani 1 1 d . . .
H14 H 0.8204 0.5901 -0.1425 0.072 Uiso 1 1 calc R . .
N4 N 0.2163(3) 0.4472(2) 0.3218(2) 0.0654(8) Uani 1 1 d . . .
C5 C 0.3318(3) 0.5075(2) 0.29074(18) 0.0477(6) Uani 1 1 d . . .
H5 H 0.4301 0.5026 0.3160 0.057 Uiso 1 1 calc R . .
C4 C 0.0780(4) 0.4569(3) 0.2862(3) 0.0722(12) Uani 1 1 d . . .
H4 H -0.0050 0.4149 0.3079 0.087 Uiso 1 1 calc R . .
C8 C 0.7987(5) 0.8664(4) 0.4744(2) 0.0738(10) Uani 1 1 d . . .
H8 H 0.7753 0.9074 0.5226 0.089 Uiso 1 1 calc R . .
C3 C 0.0505(3) 0.5235(3) 0.2208(3) 0.0665(10) Uani 1 1 d . . .
H3 H -0.0497 0.5281 0.1976 0.080 Uiso 1 1 calc R . .
C15 C 0.6947(4) 0.5684(2) 0.04395(16) 0.0490(7) Uani 1 1 d . . .
H15 H 0.6455 0.5182 0.0803 0.059 Uiso 1 1 calc R . .
N6 N 0.7281(5) 0.5376(3) -0.03584(19) 0.0707(9) Uani 1 1 d . . .
C9 C 0.9463(4) 0.8410(4) 0.4566(2) 0.0695(10) Uani 1 1 d . . .
H9 H 1.0247 0.8677 0.4922 0.083 Uiso 1 1 calc R . .
O2 O 0.6955(3) 0.3286(2) 0.16917(15) 0.0662(6) Uiso 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'
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
_geom_angle_publ_flag
O1 P1 N1 114.40(11) . . ?
O1 P1 N2 114.38(11) . . ?
N1 P1 N2 104.66(11) . . ?
O1 P1 N3 113.42(11) . . ?
N1 P1 N3 103.91(11) . . ?
N2 P1 N3 104.96(11) . . ?
C1 N1 P1 127.70(16) . . ?
C5 C1 C2 117.5(2) . . ?
C5 C1 N1 123.5(2) . . ?
C2 C1 N1 119.0(2) . . ?
C6 N2 P1 129.39(18) . . ?
N5 C10 C6 124.1(3) . . ?
C12 C11 C15 118.0(2) . . ?
C12 C11 N3 118.1(2) . . ?
C15 C11 N3 124.0(2) . . ?
C12 C13 C14 118.6(3) . . ?
C11 N3 P1 125.87(17) . . ?
C9 N5 C10 116.2(3) . . ?
C7 C6 C10 117.3(3) . . ?
C7 C6 N2 120.2(2) . . ?
C10 C6 N2 122.5(2) . . ?
C8 C7 C6 118.7(3) . . ?
C3 C2 C1 119.5(3) . . ?
C13 C12 C11 123.1(3) . . ?
C13 C14 N6 121.8(3) . . ?
C4 N4 C5 117.4(3) . . ?
N4 C5 C1 123.2(3) . . ?
N4 C4 C3 123.3(3) . . ?
C9 C8 C7 120.2(3) . . ?
C4 C3 C2 119.1(3) . . ?
N6 C15 C11 119.0(3) . . ?
C14 N6 C15 119.6(3) . . ?
N5 C9 C8 123.5(3) . . ?
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
P1 O1 1.4753(18) . ?
P1 N1 1.634(2) . ?
P1 N2 1.646(2) . ?
P1 N3 1.650(2) . ?
N1 C1 1.401(3) . ?
C1 C5 1.377(4) . ?
C1 C2 1.396(4) . ?
N2 C6 1.399(3) . ?
C10 N5 1.348(4) . ?
C10 C6 1.397(4) . ?
C11 C12 1.380(4) . ?
C11 C15 1.384(4) . ?
C11 N3 1.406(3) . ?
C13 C12 1.337(4) . ?
C13 C14 1.338(5) . ?
N5 C9 1.347(5) . ?
C6 C7 1.384(4) . ?
C7 C8 1.381(5) . ?
C2 C3 1.364(5) . ?
C14 N6 1.373(5) . ?
N4 C4 1.339(5) . ?
N4 C5 1.340(3) . ?
C4 C3 1.357(6) . ?
C8 C9 1.350(6) . ?
C15 N6 1.381(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653254
