#------------------------------------------------------------------------------
#$Date: 2017-04-04 05:52:55 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/79/7227970.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_7227970
loop_
_publ_author_name
'Zhang, Li'
'Li, Sanying'
'Liu, Lei'
'Dong, Jinxiang'
'Lin, Zhi'
_publ_section_title
;
 Four new zinc (II) diphosphonates obtained via an ionothermal route:
 crystal structures and phase transformation behaviour
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00400A
_journal_year                    2017
_chemical_formula_moiety         '0.5(C16 H16 O12 P4 Zn4)'
_chemical_formula_sum            'C8 H8 O6 P2 Zn2'
_chemical_formula_weight         392.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-09-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2016-12-17 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.3570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7451(11)
_cell_length_b                   5.1443(5)
_cell_length_c                   10.5886(10)
_cell_measurement_reflns_used    2016
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     584.29(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3052
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.799
_exptl_absorpt_coefficient_mu    4.392
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.303
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0933P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                999
_reflns_number_total             1192
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00400a2.cif
_cod_data_source_block           1502885
_cod_database_code               7227970
_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.
;
_shelx_estimated_absorpt_t_max   0.720
_shelx_estimated_absorpt_t_min   0.445
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Zn1 Zn 1.00057(4) 0.70249(9) 0.64928(5) 0.0159(3) Uani 1 1 d .
P1 P 0.84831(10) 0.2105(2) 0.58971(11) 0.0138(3) Uani 1 1 d .
O1 O 0.9398(3) 0.3512(6) 0.6854(3) 0.0163(6) Uani 1 1 d .
O2 O 0.8667(3) 0.3145(6) 0.4600(3) 0.0230(7) Uani 1 1 d .
O3 O 0.8638(3) -0.0773(6) 0.6045(3) 0.0238(8) Uani 1 1 d .
C1 C 0.6962(4) 0.2960(9) 0.6327(5) 0.0218(10) Uani 1 1 d .
H1A H 0.6913 0.2696 0.7230 0.026 Uiso 1 1 calc R
H1B H 0.6828 0.4795 0.6157 0.026 Uiso 1 1 calc R
C2 C 0.5941(4) 0.1435(9) 0.5642(5) 0.0214(10) Uani 1 1 d .
C3 C 0.5418(4) -0.0720(9) 0.6189(5) 0.0238(10) Uani 1 1 d .
H3 H 0.5697 -0.1223 0.7001 0.029 Uiso 1 1 calc R
C4 C 0.5500(4) 0.2112(9) 0.4443(5) 0.0237(10) Uani 1 1 d .
H4 H 0.5834 0.3552 0.4054 0.028 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'
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
O1 Zn1 O1 106.07(8) . 2_756
O2 Zn1 O1 110.35(13) 3_766 .
O2 Zn1 O1 109.98(13) 3_766 2_756
O2 Zn1 O3 118.46(15) 3_766 1_565
O3 Zn1 O1 109.67(12) 1_565 .
O3 Zn1 O1 101.32(13) 1_565 2_756
O1 P1 C1 105.9(2) . .
O2 P1 O1 108.69(18) . .
O2 P1 C1 108.6(2) . .
O3 P1 O1 109.33(17) . .
O3 P1 O2 115.4(2) . .
O3 P1 C1 108.4(2) . .
Zn1 O1 Zn1 115.61(14) . 2_746
P1 O1 Zn1 120.49(17) . .
P1 O1 Zn1 123.88(18) . 2_746
P1 O2 Zn1 133.6(2) . 3_766
P1 O3 Zn1 134.26(18) . 1_545
P1 C1 H1A 108.8 . .
P1 C1 H1B 108.8 . .
H1A C1 H1B 107.7 . .
C2 C1 P1 113.8(3) . .
C2 C1 H1A 108.8 . .
C2 C1 H1B 108.8 . .
C3 C2 C1 121.3(4) . .
C4 C2 C1 121.1(5) . .
C4 C2 C3 117.6(4) . .
C2 C3 H3 119.5 . .
C4 C3 C2 121.0(4) 3_656 .
C4 C3 H3 119.5 3_656 .
C2 C4 H4 119.3 . .
C3 C4 C2 121.4(5) 3_656 .
C3 C4 H4 119.3 3_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.982(3) 2_756
Zn1 O1 1.967(3) .
Zn1 O2 1.891(3) 3_766
Zn1 O3 1.893(3) 1_565
P1 O1 1.549(3) .
P1 O2 1.498(4) .
P1 O3 1.497(3) .
P1 C1 1.777(5) .
O1 Zn1 1.982(3) 2_746
O2 Zn1 1.891(3) 3_766
O3 Zn1 1.893(3) 1_545
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C2 1.501(6) .
C2 C3 1.385(7) .
C2 C4 1.374(7) .
C3 H3 0.9300 .
C3 C4 1.362(7) 3_656
C4 C3 1.362(7) 3_656
C4 H4 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
P1 C1 C2 C3 97.4(5) .
P1 C1 C2 C4 -81.9(5) .
O1 P1 O2 Zn1 66.7(3) 3_766
O1 P1 O3 Zn1 -32.7(4) 1_545
O1 P1 C1 C2 -170.4(3) .
O2 P1 O1 Zn1 -155.5(2) 2_746
O2 P1 O1 Zn1 26.3(3) .
O2 P1 O3 Zn1 90.1(3) 1_545
O2 P1 C1 C2 73.0(4) .
O3 P1 O1 Zn1 -28.8(3) 2_746
O3 P1 O1 Zn1 153.1(2) .
O3 P1 O2 Zn1 -56.5(3) 3_766
O3 P1 C1 C2 -53.2(4) .
C1 P1 O1 Zn1 87.9(3) 2_746
C1 P1 O1 Zn1 -90.3(3) .
C1 P1 O2 Zn1 -178.5(3) 3_766
C1 P1 O3 Zn1 -147.8(3) 1_545
C1 C2 C3 C4 -179.3(4) 3_656
C1 C2 C4 C3 179.3(4) 3_656
C3 C2 C4 C3 -0.1(8) 3_656
C4 C2 C3 C4 0.1(8) 3_656
