Crystal structure of poly-[(3-hydroyxpyridine)oxalato-copper(II)] monohydrate, Cu(NC~5~H~4~OH)(COO)~2~ · H~2~O
Wiehl, L.; Schreuer, J.; Haussühl, E.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 35–36; doi:

data_8101905
_publ_section_title
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Crystal structure of poly-[(3-hydroyxpyridine)oxalato-copper(II)] 
monohydrate, Cu(NC~5~H~4~OH)(COO)~2~ &#x00B7; H~2~O
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_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              35
_journal_page_last               36
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     'Cu(NC5H4OH)(COO)2 &#x00B7; H2O'
_chemical_formula_sum            'C7 H7 Cu N O6'
_chemical_formula_weight         264.68
_chemical_name_common
; 
(3-hydroyxpyridine)copper(II) oxalate monohydrate  
;
_chemical_name_systematic
;
poly-[(3-hydroyxpyridine)oxalatocopper(II)] monohydrate 
;
_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                90.00
_cell_angle_beta                 98.490(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9147(8)
_cell_length_b                   9.1615(6)
_cell_length_c                   8.2474(5)
_cell_measurement_reflns_used    14740
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      3.86
_cell_volume                     965.12(11)
_computing_cell_refinement       'CrysAlis RED 1.171.27p11 beta'
_computing_data_collection       'CrysAlis CCD 1.171.26 beta'
_computing_data_reduction        'CrysAlis RED 1.171.27p11 beta'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur3 & Sapphire2 CCD'
_diffrn_measurement_method       phi/omega
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14740
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  1.1448
_exptl_absorpt_correction_T_min  0.6874
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2321
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.1063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                1948
_reflns_number_total             2321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1698.cff
_cod_data_source_block           pyOHCuox
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.1063P] 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^)+(0.0503P)^2^+0.1063P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        965.12(10)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8101905