[Cu{C~2~(COO)~2~}(H~2~O)~3~]·H~2~O, the first copper complex of acetylenedicarboxylic acid
Billetter, Heinrich; Hohn, Frauke; Pantenburg, Ingo; Ruschewitz, Uwe; Acta Crystallographica Section C 59 (2003) m130–m131; doi:10.1107/S0108270103003469

data_2013298
_publ_section_title
;
 [Cu{C~2~(COO)~2~}(H~2~O)~3~]&#x00B7;H~2~O, the first copper complex of
 acetylenedicarboxylic acid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m130
_journal_page_last               m131
_journal_paper_doi               10.1107/S0108270103003469
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu (C4 O4) (H2 O)3], H2 O'
_chemical_formula_moiety         'C4 H6 Cu O7, H2O'
_chemical_formula_sum            'C4 H8 Cu O8'
_chemical_formula_weight         247.64
_chemical_name_common
;
 copper acetylenedicarboxylate tetrahydrate
;
_chemical_name_systematic
;
catena-poly[[[triaquacopper(II)]-\m-acetylenedicarboxylato-\k^2^O:O'']
hydrate]
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90.418(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5261(8)
_cell_length_b                   7.0683(9)
_cell_length_c                   18.417(2)
_cell_measurement_reflns_used    12049
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.3
_cell_measurement_theta_min      1.9
_cell_volume                     849.52(18)
_computing_cell_refinement       'X-Area V1.15 (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area V1.15 (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area V1.15 (Stoe & Cie, 2001)'
_computing_molecular_graphics    'DIAMOND V2.1e (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'oscillation 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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23355
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    2.585
_exptl_absorpt_correction_T_max  0.5414
_exptl_absorpt_correction_T_min  0.2955
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correction (X-RED V1.22; Stoe & Cie, 2001) was performed
after
optimizing the crystal shape using X-SHAPE V1.06 (Stoe & Cie, 1999).
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.418
_refine_ls_extinction_coef       0.0072(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0288
_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/[\s^2^(Fo^2^)+(0.0406P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                1766
_reflns_number_total             2468
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1547.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        849.54(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013298
_cod_database_fobs_code          2013298