Polymeric (cyclopropane-1,1-dicarboxylato)copper(II)
Petri, Alke; Schwarz, Thomas; Schilling, Joachim; Lentz, Axel; Acta Crystallographica Section C 55 (1999) 1247–1248; doi:10.1107/S0108270199005867

data_2008848
_publ_section_title
;
 Polymeric (cyclopropane-1,1-dicarboxylato)copper(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1247
_journal_page_last               1248
_journal_paper_doi               10.1107/S0108270199005867
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu(C5 H4 O4)]'
_chemical_formula_moiety         'C5 H4 Cu1 O4'
_chemical_formula_sum            'C5 H4 Cu O4'
_chemical_formula_weight         191.62
_chemical_name_common
;
Copper(II)-cyclopropane-1,1-carboxylate
;
_chemical_name_systematic
;
Copper(II)-cyclopropane-1,1-carboxylate
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7940(5)
_cell_length_b                   6.7940(5)
_cell_length_c                   11.9557(11)
_cell_measurement_reflns_used    616
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     551.86(8)
_computing_cell_refinement       'IPDS package'
_computing_data_collection       'IPDS Package (Stoe & Cie, 1995)'
_computing_data_reduction        'IPDS Package'
_computing_molecular_graphics    'PLATON 92 (Spek, 1992)'
_computing_publication_material  'PLATON 92'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
STOE Imaging Plate Diffractometer System (IPDS)
;
_diffrn_measurement_method       rotation
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1070
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.45
_diffrn_standards_number         'not applicable'
_exptl_absorpt_coefficient_mu    3.892
_exptl_absorpt_correction_T_max  0.211
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(FACEIT, X-Shape, X-Red; Stoe & Cie, 1995)
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_density_meas      2.2
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       bipyramidal
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.259
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.067(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0330P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                522
_reflns_number_total             541
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1210.cif
_cod_data_source_block           pet145
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0330P)^2^] 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^)+(0.0330P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C5 H4 Cu1 O4'
_cod_database_code               2008848
_cod_database_fobs_code          2008848