Pentaaqua(chelidonato-<i>O</i>^4^)copper(II) monohydrate
Manojlović-Muir, Ljubica; Muir, Kenneth W.; Campbell, Robert A.; McKendrick, John E.; Robins, David J.; Acta Crystallographica Section C 55 (1999) 178–180; doi:10.1107/S0108270198011895

data_2008130
_publ_contact_author
;
Kenneth W. Muir
Chemistry Department
University of Glasgow
Glasgow G12 8QQ
Scotland
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_publ_section_title
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 Pentaaqua(chelidonato-<i>O</i>^4^)copper(II) monohydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              178
_journal_page_last               180
_journal_paper_doi               10.1107/S0108270198011895
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu (C7 H2 O6) (H2 O)5] , H2 O'
_chemical_formula_moiety         'Cu H10 O5 2+, C7 H2 O6 2-, H2 O'
_chemical_formula_sum            'C7 H14 Cu O12'
_chemical_formula_weight         353.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.591(16)
_cell_angle_beta                 81.513(18)
_cell_angle_gamma                71.158(17)
_cell_formula_units_Z            2
_cell_length_a                   7.3402(13)
_cell_length_b                   8.7066(13)
_cell_length_c                   11.179(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      20.8
_cell_volume                     637.1(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'GX (Mallinson & Muir, 1985)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'CIFWRITE (Muir & Pauson, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_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  0.006
_diffrn_reflns_av_sigmaI/netI    0.007
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3894
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Enraf-Nonius, 1994)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.61
_refine_ls_extinction_coef       0.039(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3717
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.032
_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/[\s^2^(Fo^2^)+(0.0568P)^2^+0.3136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                3462
_reflns_number_total             3717
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1282.cif
_cod_data_source_block           drcu
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.3136P] 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^)+(0.0568P)^2^+0.3136P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        637.07(19)
_cod_database_code               2008130
_cod_database_fobs_code          2008130