#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:08:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180062 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/08/7050837.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_7050837
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 Cu O3 P, H2 O'
_chemical_formula_sum            'C2 H5 Cu O4 P'
_chemical_formula_weight         187.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 95.8030(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   9.86990(10)
_cell_length_b                   7.61920(10)
_cell_length_c                   7.31710(10)
_cell_measurement_reflns_used    976
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      70.83
_cell_measurement_theta_min      7.36
_cell_volume                     547.432(12)
_computing_cell_refinement       SaintPlus
_computing_data_collection       'Bruker smart software'
_computing_data_reduction        SainPlus
_computing_molecular_graphics    Platon
_computing_publication_material  Platon
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    ' SHELX86'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker Smart 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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2230
_diffrn_reflns_theta_full        70.83
_diffrn_reflns_theta_max         70.83
_diffrn_reflns_theta_min         4.50
_exptl_absorpt_coefficient_mu    7.854
_exptl_absorpt_correction_T_max  0.5072
_exptl_absorpt_correction_T_min  0.1369
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'DIFABS in SAINTPLUS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0197(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         982
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0377P)²+0.4652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                974
_reflns_number_total             982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200438k.txt
_cod_data_source_block           bm4
_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 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7050837
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
Cu1 Cu 0.54400(3) -0.18908(4) 0.06303(4) 0.0142(2) Uani 1 1 d . . .
P1 P 0.65814(5) -0.54981(7) 0.17799(7) 0.0106(2) Uani 1 1 d . . .
O1 O 0.65094(17) -0.3984(2) 0.0405(2) 0.0164(4) Uani 1 1 d . . .
O2 O 0.38106(18) -0.2754(2) -0.0862(2) 0.0189(4) Uani 1 1 d . . .
O3 O 0.42908(17) -0.0085(2) 0.1660(2) 0.0155(4) Uani 1 1 d . . .
O4 O 0.70541(19) -0.0654(2) 0.1927(2) 0.0200(4) Uani 1 1 d D . .
C1 C 0.8311(3) -0.5726(4) 0.2718(4) 0.0253(6) Uani 1 1 d . . .
H1 H 0.8525 -0.6634 0.3546 0.053(12) Uiso 1 1 calc R . .
C2 C 0.9287(3) -0.4706(6) 0.2318(6) 0.0540(10) Uani 1 1 d . . .
H2 H 0.9105 -0.3786 0.1494 0.056(12) Uiso 1 1 calc R . .
H3 H 1.0170 -0.4893 0.2854 0.099(19) Uiso 1 1 calc R . .
H5 H 0.675(6) 0.061(3) 0.180(7) 0.085(17) Uiso 1 1 d D . .
H4 H 0.701(4) -0.069(6) 0.324(3) 0.051(11) Uiso 1 1 d D . .
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
Cu1 0.0213(3) 0.0072(3) 0.0136(3) -0.00259(11) -0.00107(15) 0.00134(12)
P1 0.0163(3) 0.0057(3) 0.0097(3) 0.00002(18) 0.0001(2) 0.0001(2)
O1 0.0277(9) 0.0092(8) 0.0130(7) 0.0026(6) 0.0046(6) 0.0027(7)
O2 0.0258(9) 0.0086(8) 0.0214(8) -0.0032(6) -0.0019(7) 0.0005(7)
O3 0.0251(8) 0.0087(8) 0.0131(8) -0.0009(6) 0.0042(6) 0.0008(6)
O4 0.0264(9) 0.0178(9) 0.0153(8) -0.0019(6) 0.0001(7) 0.0001(7)
C1 0.0225(13) 0.0246(14) 0.0273(13) -0.0010(11) -0.0054(10) 0.0029(11)
C2 0.0257(16) 0.063(3) 0.071(2) 0.011(2) -0.0071(15) -0.0110(16)
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'
Cu Cu -1.9646 0.5888 '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 Cu1 O2 95.75(7) . . ?
O1 Cu1 O3 161.19(7) . . ?
O2 Cu1 O3 88.62(7) . . ?
O1 Cu1 O4 90.78(7) . . ?
O2 Cu1 O4 170.87(7) . . ?
O3 Cu1 O4 87.22(7) . . ?
O1 Cu1 O3 112.12(6) . 3_655 ?
O2 Cu1 O3 87.84(6) . 3_655 ?
O3 Cu1 O3 86.28(6) . 3_655 ?
O4 Cu1 O3 83.78(6) . 3_655 ?
O2 P1 O1 112.14(9) 3_645 . ?
O2 P1 O3 111.82(10) 3_645 2_645 ?
O1 P1 O3 110.09(9) . 2_645 ?
O2 P1 C1 105.97(12) 3_645 . ?
O1 P1 C1 107.82(12) . . ?
O3 P1 C1 108.78(11) 2_645 . ?
P1 O1 Cu1 123.91(10) . . ?
P1 O2 Cu1 134.02(11) 3_645 . ?
P1 O3 Cu1 121.87(10) 2_655 . ?
P1 O3 Cu1 142.89(10) 2_655 3_655 ?
Cu1 O3 Cu1 93.72(6) . 3_655 ?
C2 C1 P1 124.1(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
Cu1 O1 1.9288(16) . ?
Cu1 O2 1.9636(17) . ?
Cu1 O3 1.9801(16) . ?
Cu1 O4 2.0052(18) . ?
Cu1 O3 2.2881(16) 3_655 ?
P1 O2 1.5240(17) 3_645 ?
P1 O1 1.5272(16) . ?
P1 O3 1.5302(16) 2_645 ?
P1 C1 1.782(3) . ?
O2 P1 1.5240(17) 3_645 ?
O3 P1 1.5302(16) 2_655 ?
O3 Cu1 2.2881(16) 3_655 ?
C1 C2 1.294(5) . ?
