#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:08:48 +0100 (vie 25 de mar de 2016) $
#$Revision: 180062 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/08/7050838.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_7050838
loop_
_publ_author_name
'Menaa, Bouzid'
'Kariuki, Benson M.'
'Shannon, Ian J.'
_publ_section_title
;
 Preparation using metal oxide precursors and crystal structures of the
 copper and zinc vinylphosphonate materials M(O3PC2H3)·H2O
 (M = Cu, Zn)Electronic supplementary information (ESI)
 available: rotatable 3-D crystal structure diagrams in CHIME format.
 See http://www.rsc.org/suppdata/nj/b2/b200438k/
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              906
_journal_paper_doi               10.1039/b200438k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C2 H3 Zn O3 P, H2 O'
_chemical_formula_sum            'C2 H5 O4 P Zn'
_chemical_formula_weight         189.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 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            2
_cell_length_a                   5.68050(10)
_cell_length_b                   9.81010(10)
_cell_length_c                   4.79880(10)
_cell_measurement_reflns_used    425
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      69.86
_cell_measurement_theta_min      9.02
_cell_volume                     267.419(8)
_computing_cell_refinement       SAINTPLUS
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    PLATON
_computing_publication_material  PLATON
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker Smart 6000 CCD'
_diffrn_measurement_method       'CCD slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            864
_diffrn_reflns_theta_full        69.86
_diffrn_reflns_theta_max         69.86
_diffrn_reflns_theta_min         9.02
_exptl_absorpt_coefficient_mu    8.652
_exptl_absorpt_correction_T_max  0.7235
_exptl_absorpt_correction_T_min  0.3783
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'DIFABS in SAINTPLUS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.27(10)
_refine_ls_extinction_coef       0.075(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         425
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0333
_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)+(0.0598P)²+0.2712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                425
_reflns_number_total             425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200438k.txt
_cod_data_source_block           bm5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_sg_symbol_H-M      Pmn21
_cod_database_code               7050838
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y, z'
'x+1/2, -y, 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 0.0000 0.52546(8) 0.8308(3) 0.0225(5) Uani 1 2 d S . .
P1 P 0.0000 0.33260(14) 1.2778(3) 0.0193(6) Uani 1 2 d S . .
O1 O 0.0000 0.3515(5) 1.5931(14) 0.0258(12) Uani 1 2 d S . .
O3 O 0.0000 0.6842(5) 1.1375(15) 0.0276(13) Uani 1 2 d S . .
O2 O 0.2148(6) 0.3969(3) 1.1327(8) 0.0267(9) Uani 1 1 d . . .
C1 C 0.0000 0.1564(7) 1.202(2) 0.041(2) Uani 1 2 d SD . .
H1 H 0.0000 0.1333 1.0141 0.049 Uiso 1 2 calc SR . .
C2 C 0.0000 0.0554(12) 1.376(4) 0.201(17) Uani 1 2 d SD . .
H2A H 0.0000 0.0721 1.5669 0.242 Uiso 1 2 calc SR . .
H2B H 0.0000 -0.0337 1.3103 0.242 Uiso 1 2 calc SR . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0177(5) 0.0289(6) 0.0210(6) 0.0021(5) 0.000 0.000
P1 0.0158(7) 0.0208(8) 0.0211(12) 0.0003(6) 0.000 0.000
O1 0.026(2) 0.027(2) 0.024(3) 0.000(2) 0.000 0.000
O3 0.022(2) 0.030(2) 0.031(3) -0.006(2) 0.000 0.000
O2 0.0200(17) 0.0372(16) 0.0229(18) -0.0004(13) 0.0008(16) -0.0051(12)
C1 0.053(4) 0.025(4) 0.044(5) -0.003(4) 0.000 0.000
C2 0.29(4) 0.049(7) 0.27(5) -0.061(19) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O2 Zn1 O2 106.1(2) 4_464 2_564 ?
O2 Zn1 O1 92.96(14) 4_464 1_554 ?
O2 Zn1 O1 92.96(14) 2_564 1_554 ?
O2 Zn1 O3 92.82(16) 4_464 . ?
O2 Zn1 O3 92.82(16) 2_564 . ?
O1 Zn1 O3 170.4(3) 1_554 . ?
O2 Zn1 O2 159.30(17) 4_464 . ?
O2 Zn1 O2 94.48(8) 2_564 . ?
O1 Zn1 O2 83.87(17) 1_554 . ?
O3 Zn1 O2 88.02(18) . . ?
O2 Zn1 O2 94.48(8) 4_464 3 ?
O2 Zn1 O2 159.30(17) 2_564 3 ?
O1 Zn1 O2 83.87(17) 1_554 3 ?
O3 Zn1 O2 88.02(18) . 3 ?
O2 Zn1 O2 64.86(18) . 3 ?
O2 Zn1 P1 126.89(10) 4_464 . ?
O2 Zn1 P1 126.89(10) 2_564 . ?
O1 Zn1 P1 82.35(17) 1_554 . ?
O3 Zn1 P1 88.04(19) . . ?
O2 Zn1 P1 32.43(9) . . ?
O2 Zn1 P1 32.43(9) 3 . ?
O1 P1 O2 113.50(18) . . ?
O1 P1 O2 113.50(18) . 3 ?
O2 P1 O2 104.8(3) . 3 ?
O1 P1 C1 108.9(4) . . ?
O2 P1 C1 107.9(2) . . ?
O2 P1 C1 107.9(3) 3 . ?
O1 P1 Zn1 131.6(2) . . ?
O2 P1 Zn1 52.41(14) . . ?
O2 P1 Zn1 52.41(14) 3 . ?
C1 P1 Zn1 119.5(4) . . ?
P1 O1 Zn1 130.8(3) . 1_556 ?
P1 O2 Zn1 125.1(2) . 2_565 ?
P1 O2 Zn1 95.16(17) . . ?
Zn1 O2 Zn1 121.27(16) 2_565 . ?
C2 C1 P1 128.0(10) . . ?
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 O2 2.027(3) 4_464 ?
Zn1 O2 2.027(4) 2_564 ?
Zn1 O1 2.052(5) 1_554 ?
Zn1 O3 2.143(6) . ?
Zn1 O2 2.275(4) . ?
Zn1 O2 2.275(4) 3 ?
Zn1 P1 2.8601(19) . ?
P1 O1 1.525(7) . ?
P1 O2 1.540(4) . ?
P1 O2 1.540(4) 3 ?
P1 C1 1.766(7) . ?
O1 Zn1 2.052(5) 1_556 ?
O2 Zn1 2.027(3) 2_565 ?
C1 C2 1.296(5) . ?
