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/
Menaa, Bouzid; Kariuki, Benson M.; Shannon, Ian J.; New Journal of Chemistry 26 (2002) 906–; doi:10.1039/b200438k

data_7050837
_publ_section_title
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 Preparation using metal oxide precursors and crystal structures of the
 copper and zinc vinylphosphonate materials M(O3PC2H3)&#x00B7;H2O
 (M&#x2009;=&#x2009;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
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?
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_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0377P)^2^+0.4652P] where P=(Fo^2^+2Fc^2^)/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 
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_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7050837