#------------------------------------------------------------------------------
#$Date: 2018-09-10 16:14:42 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/38/7103876.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_7103876
loop_
_publ_author_name
'Dan, Meenakshi'
'Udayakumar, D.'
'Rao, C. N. R.'
_publ_section_title
;
 Transformation of a 4-membered ring zinc phosphate SBU to a
 sodalite-related 3-dimensional structure through a linear chain structure
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   17
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2212
_journal_page_last               2213
_journal_paper_doi               10.1039/b305679c
_journal_year                    2003
_chemical_formula_sum            'C4 H16 N2 O9 P2 Zn'
_chemical_formula_weight         363.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.481(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9088(15)
_cell_length_b                   14.030(2)
_cell_length_c                   9.3055(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1157.8(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4788
_diffrn_reflns_theta_max         24.30
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    2.442
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.877944
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_description       rod
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0032(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1668
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_obs          0.0367
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0266P)²+2.3519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0864
_refine_ls_wR_factor_obs         0.0769
_reflns_number_observed          1262
_reflns_number_total             1668
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b305679c.txt
_cod_data_source_block           nikki
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+2.3519P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+2.3519P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7103876
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 1.00878(7) 1.03124(4) -0.23832(7) 0.0179(2) Uani 1 d . .
P1 P 0.78741(14) 1.08483(10) -0.00916(15) 0.0171(4) Uani 1 d . .
P2 P 1.17307(15) 1.08560(9) -0.51067(15) 0.0167(4) Uani 1 d . .
O1 O 0.8585(4) 1.1041(2) -0.1522(4) 0.0259(9) Uani 1 d . .
O2 O 1.0717(4) 1.0804(2) -0.6569(4) 0.0240(9) Uani 1 d . .
O3 O 1.1547(4) 1.0063(2) -0.0685(4) 0.0237(9) Uani 1 d . .
O4 O 1.0932(4) 1.1164(2) -0.3777(4) 0.0263(9) Uani 1 d . .
O5 O 0.7994(4) 1.1699(2) 0.0952(4) 0.0264(9) Uani 1 d . .
O6 O 0.6228(4) 1.0703(3) -0.0521(4) 0.0395(11) Uani 1 d . .
H2 H 0.6112(4) 1.0241(3) -0.1059(4) 0.059 Uiso 1 calc R .
O7 O 1.2596(4) 0.9957(3) -0.4841(4) 0.0260(9) Uani 1 d . .
H1 H 1.3240(4) 1.0031(3) -0.4160(4) 0.039 Uiso 1 calc R .
O8 O 1.2808(4) 1.1687(2) -0.5432(4) 0.0287(10) Uani 1 d . .
N1 N 0.2851(5) 1.3073(3) -1.1111(5) 0.0237(11) Uani 1 d . .
H14 H 0.3184(5) 1.3581(3) -1.0582(5) 0.028 Uiso 1 calc R .
H13 H 0.2849(5) 1.3225(3) -1.2051(5) 0.028 Uiso 1 calc R .
N2 N 0.2322(5) 1.1705(3) -0.8872(5) 0.0277(12) Uani 1 d . .
H12 H 0.2314(5) 1.1536(3) -0.7939(5) 0.033 Uiso 1 calc R .
H11 H 0.1992(5) 1.1206(3) -0.9423(5) 0.033 Uiso 1 calc R .
C1 C 0.3848(6) 1.2257(4) -1.0772(6) 0.0286(14) Uani 1 d . .
H10 H 0.4870(6) 1.2425(4) -1.0949(6) 0.034 Uiso 1 calc R .
H9 H 0.3529(6) 1.1727(4) -1.1398(6) 0.034 Uiso 1 calc R .
C2 C 0.1367(6) 1.2835(4) -1.0800(6) 0.0267(14) Uani 1 d . .
H8 H 0.0986(6) 1.2320(4) -1.1427(6) 0.032 Uiso 1 calc R .
H7 H 0.0713(6) 1.3382(4) -1.0992(6) 0.032 Uiso 1 calc R .
C3 C 0.3814(6) 1.1952(4) -0.9163(6) 0.0264(14) Uani 1 d . .
H6 H 0.4476(6) 1.1410(4) -0.8961(6) 0.032 Uiso 1 calc R .
H5 H 0.4178(6) 1.2472(4) -0.8537(6) 0.032 Uiso 1 calc R .
C4 C 0.1335(6) 1.2524(4) -0.9187(7) 0.0331(15) Uani 1 d . .
H4 H 0.1664(6) 1.3049(4) -0.8556(7) 0.040 Uiso 1 calc R .
H3 H 0.0312(6) 1.2359(4) -0.9007(7) 0.040 Uiso 1 calc R .
O100 O 1.5310(6) 1.0098(4) -0.3129(6) 0.057(2) Uani 1 d D .
H20 H 1.5801(77) 1.0161(51) -0.3764(76) 0.054(26) Uiso 1 d . .
H21 H 1.4509(31) 1.0022(41) -0.3558(55) 0.033(18) Uiso 1 d 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'
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
_geom_angle_publ_flag
O1 Zn1 O2 113.6(2) . 3_774 ?
O1 Zn1 O4 106.13(14) . . ?
O2 Zn1 O4 107.72(15) 3_774 . ?
O1 Zn1 O3 101.06(15) . . ?
O2 Zn1 O3 116.15(14) 3_774 . ?
O4 Zn1 O3 111.78(15) . . ?
O6 P1 O3 106.8(2) . 3_775 ?
O6 P1 O5 106.4(2) . . ?
O3 P1 O5 110.5(2) 3_775 . ?
O6 P1 O1 105.3(2) . . ?
O3 P1 O1 113.8(2) 3_775 . ?
O5 P1 O1 113.4(2) . . ?
O7 P2 O4 112.0(2) . . ?
O7 P2 O8 110.4(2) . . ?
O4 P2 O8 106.6(2) . . ?
O7 P2 O2 110.6(2) . . ?
O4 P2 O2 116.0(2) . . ?
O8 P2 O2 100.4(2) . . ?
P1 O1 Zn1 128.6(2) . . ?
P2 O2 Zn1 129.0(2) . 3_774 ?
P1 O3 Zn1 133.6(2) 3_775 . ?
P2 O4 Zn1 126.3(2) . . ?
C2 N1 C1 109.3(4) . . ?
C3 N2 C4 109.0(4) . . ?
N1 C1 C3 110.7(4) . . ?
N1 C2 C4 111.3(4) . . ?
N2 C3 C1 110.7(4) . . ?
N2 C4 C2 110.3(5) . . ?
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
Zn1 O1 1.920(3) . ?
Zn1 O2 1.945(4) 3_774 ?
Zn1 O4 1.965(3) . ?
Zn1 O3 1.979(3) . ?
P1 O6 1.497(4) . ?
P1 O3 1.534(4) 3_775 ?
P1 O5 1.536(4) . ?
P1 O1 1.551(4) . ?
P2 O7 1.487(4) . ?
P2 O4 1.547(4) . ?
P2 O8 1.558(4) . ?
P2 O2 1.561(4) . ?
O2 Zn1 1.945(4) 3_774 ?
O3 P1 1.534(4) 3_775 ?
N1 C2 1.420(6) . ?
N1 C1 1.464(6) . ?
N2 C3 1.425(6) . ?
N2 C4 1.460(7) . ?
C1 C3 1.561(8) . ?
C2 C4 1.566(8) . ?
