#------------------------------------------------------------------------------
#$Date: 2019-11-21 12:47:00 +0200 (Thu, 21 Nov 2019) $
#$Revision: 231125 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/60/4346014.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_4346014
loop_
_publ_author_name
'Ruibiao Fu'
'Xihe Huang'
'Shengmin Hu'
'Shengchang Xiang'
'Xintao Wu'
_publ_section_title
;
 Rational Design of New Bright Luminescent Zinc Diphosphonates with
 12-Member Ring Channels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5254
_journal_page_last               5256
_journal_paper_doi               10.1021/ic060608u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C11 H28 N2 O18 P6 Zn4'
_chemical_formula_weight         923.65
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.434(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5989(17)
_cell_length_b                   17.044(2)
_cell_length_c                   10.165(2)
_cell_measurement_reflns_used    3061
_cell_measurement_temperature    130.15
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1879
_cell_volume                     1413.3(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      130.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10923
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    3.774
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5354
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0507
_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)+(0.0369P)²+5.4311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                2793
_reflns_number_total             3232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060608urom20060410_101638.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1413.2(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4346014
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.10572(7) 0.17166(3) 0.92118(5) 0.00982(15) Uani 1 1 d . . .
Zn2 Zn -0.12258(7) 0.33164(3) 0.67818(6) 0.01033(15) Uani 1 1 d . . .
P1 P 0.24102(15) -0.00352(7) 0.99165(13) 0.0119(3) Uani 1 1 d . . .
P2 P -0.23586(15) 0.24774(7) 0.89456(12) 0.0097(3) Uani 1 1 d . . .
P3 P 0.22444(15) 0.26095(7) 0.71489(12) 0.0100(3) Uani 1 1 d . . .
O1 O 0.2750(4) -0.0431(2) 1.1369(4) 0.0163(8) Uani 1 1 d . . .
H15 H 0.2269 -0.0853 1.1277 0.024 Uiso 1 1 calc R . .
O2 O 0.1878(5) -0.0621(2) 0.8760(4) 0.0184(8) Uani 1 1 d . . .
O3 O 0.1245(4) 0.0638(2) 0.9754(4) 0.0172(8) Uani 1 1 d . . .
O4 O -0.1828(4) 0.32653(18) 0.8498(3) 0.0113(7) Uani 1 1 d . . .
O5 O -0.1342(4) 0.18014(19) 0.8633(3) 0.0126(7) Uani 1 1 d . . .
O6 O -0.2270(4) 0.2496(2) 1.0467(3) 0.0130(7) Uani 1 1 d . . .
O7 O 0.1138(4) 0.32357(19) 0.7437(3) 0.0131(7) Uani 1 1 d . . .
O8 O 0.1881(4) 0.17902(19) 0.7627(3) 0.0107(7) Uani 1 1 d . . .
O9 O 0.2157(4) 0.2546(2) 0.5633(3) 0.0135(7) Uani 1 1 d . . .
C1 C 0.4374(6) 0.0330(3) 0.9970(6) 0.0162(10) Uani 1 1 d . . .
H2 H 0.4254 0.0650 0.9154 0.019 Uiso 1 1 calc R . .
H1 H 0.4793 0.0664 1.0778 0.019 Uiso 1 1 calc R . .
C2 C -0.4442(6) 0.2288(3) 0.7913(5) 0.0115(9) Uani 1 1 d . . .
H4 H -0.4514 0.2306 0.6942 0.014 Uiso 1 1 calc R . .
H3 H -0.4732 0.1761 0.8111 0.014 Uiso 1 1 calc R . .
C3 C 0.4303(6) 0.2861(3) 0.8150(5) 0.0133(10) Uani 1 1 d . . .
H6 H 0.4546 0.3387 0.7902 0.016 Uiso 1 1 calc R . .
H5 H 0.4397 0.2863 0.9126 0.016 Uiso 1 1 calc R . .
C4 C -0.0806(9) 0.0316(4) 0.5931(7) 0.0355(16) Uani 1 1 d . . .
H9 H -0.1614 0.0666 0.6098 0.043 Uiso 1 1 calc R . .
H10 H -0.0260 0.0040 0.6788 0.043 Uiso 1 1 calc R . .
C5 C 0.1654(10) 0.0271(5) 0.5190(9) 0.051(2) Uani 1 1 d . . .
H11 H 0.2061 -0.0055 0.6023 0.061 Uiso 1 1 calc R . .
C6 C 0.291(3) 0.0559(11) 0.506(2) 0.073(6) Uani 0.50 1 d P . .
H14 H 0.3588 0.0149 0.4892 0.110 Uiso 0.50 1 calc PR . .
H13 H 0.3498 0.0831 0.5901 0.110 Uiso 0.50 1 calc PR . .
H12 H 0.2628 0.0920 0.4301 0.110 Uiso 0.50 1 calc PR . .
N1 N 0.0413(7) 0.0779(3) 0.5502(5) 0.0305(12) Uani 1 1 d . . .
H7 H 0.0922 0.1116 0.6185 0.037 Uiso 1 1 calc R . .
H8 H -0.0111 0.1063 0.4744 0.037 Uiso 1 1 calc R . .
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'
Zn Zn 0.2839 1.4301 '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
O3 Zn1 O9 115.80(15) . 4_566
O3 Zn1 O8 106.20(14) . .
O9 Zn1 O8 110.89(14) 4_566 .
O3 Zn1 O5 98.18(15) . .
O9 Zn1 O5 113.43(14) 4_566 .
O8 Zn1 O5 111.59(14) . .
O2 Zn2 O7 110.19(15) 2_556 .
O2 Zn2 O6 116.49(15) 2_556 4_565
O7 Zn2 O6 113.24(14) . 4_565
O2 Zn2 O4 99.23(14) 2_556 .
O7 Zn2 O4 103.50(14) . .
O6 Zn2 O4 112.62(14) 4_565 .
O3 P1 O2 113.3(2) . .
O3 P1 O1 110.7(2) . .
O2 P1 O1 111.9(2) . .
O3 P1 C1 109.2(2) . .
O2 P1 C1 107.9(2) . .
O1 P1 C1 103.2(2) . .
O6 P2 O4 111.01(19) . .
O6 P2 O5 112.08(19) . .
O4 P2 O5 110.64(19) . .
O6 P2 C2 108.5(2) . .
O4 P2 C2 108.6(2) . .
O5 P2 C2 105.8(2) . .
O7 P3 O9 114.31(19) . .
O7 P3 O8 111.93(19) . .
O9 P3 O8 107.74(19) . .
O7 P3 C3 106.8(2) . .
O9 P3 C3 108.4(2) . .
O8 P3 C3 107.5(2) . .
P1 O2 Zn2 147.2(2) . 2_546
P1 O3 Zn1 139.6(2) . .
P2 O4 Zn2 119.16(19) . .
P2 O5 Zn1 127.23(19) . .
P2 O6 Zn2 123.2(2) . 4_566
P3 O7 Zn2 129.6(2) . .
P3 O8 Zn1 118.63(19) . .
P3 O9 Zn1 124.7(2) . 4_565
C1 C1 P1 112.8(5) 3_657 .
C3 C2 P2 114.6(3) 1_455 .
C2 C3 P3 112.1(3) 1_655 .
N1 C4 C5 110.3(6) . 3_556
C6 C5 N1 120.3(11) . .
C6 C5 C4 114.4(11) . 3_556
N1 C5 C4 109.7(6) . 3_556
C4 N1 C5 112.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.911(3) .
Zn1 O9 1.923(3) 4_566
Zn1 O8 1.958(3) .
Zn1 O5 1.963(3) .
Zn2 O2 1.924(4) 2_556
Zn2 O7 1.933(3) .
Zn2 O6 1.937(3) 4_565
Zn2 O4 1.972(3) .
P1 O3 1.498(4) .
P1 O2 1.500(4) .
P1 O1 1.564(4) .
P1 C1 1.784(5) .
P2 O6 1.524(4) .
P2 O4 1.533(3) .
P2 O5 1.539(4) .
P2 C2 1.796(5) .
P3 O7 1.519(3) .
P3 O9 1.522(3) .
P3 O8 1.543(3) .
P3 C3 1.793(5) .
O2 Zn2 1.924(3) 2_546
O6 Zn2 1.937(3) 4_566
O9 Zn1 1.923(3) 4_565
C1 C1 1.546(9) 3_657
C2 C3 1.530(7) 1_455
C3 C2 1.530(7) 1_655
C4 N1 1.484(9) .
C4 C5 1.518(9) 3_556
C5 C6 1.23(2) .
C5 N1 1.485(9) .
C5 C4 1.518(9) 3_556
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
O1 H15 O5 0.82 1.82 2.631(5) 171.0 3_557
N1 H8 O4 0.90 2.65 3.138(7) 114.9 ?
N1 H7 O8 0.90 1.84 2.739(6) 176.9 .
