[Cd{C~2~(COO)~2~}(H~2~O)~3~]·H~2~O, the first cadmium salt of acetylenedicarboxylic acid
Ruschewitz, Uwe; Pantenburg, Ingo; Acta Crystallographica Section C 58 (2002) m483–m484; doi:10.1107/S0108270102014658

data_2012941
_publ_section_title
;
 [Cd{C~2~(COO)~2~}(H~2~O)~3~]&#x00B7;H~2~O, the first cadmium salt of
 acetylenedicarboxylic acid
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m483
_journal_page_last               m484
_journal_paper_doi               10.1107/S0108270102014658
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cd (C4 O4) (H2 O)3] , H2 O'
_chemical_formula_moiety         'C4 H6 Cd O7 , H2 O'
_chemical_formula_sum            'C4 H8 Cd O8'
_chemical_formula_weight         296.50
_chemical_name_common            'cadmium acetylenedicarboxylate tetrahydrate'
_chemical_name_systematic
;catena-poly[[[triaquacadmium(II)]-\m-acetylenedicarboxylato-\k^4^O,O':O'',O''']
monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.811(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8195(7)
_cell_length_b                   7.9530(10)
_cell_length_c                   16.387(2)
_cell_measurement_reflns_used    19461
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      32.4
_cell_measurement_theta_min      1.5
_cell_volume                     875.76(18)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      170(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  0.046
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16485
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.52
_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    2.508
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       0.0049(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0225P)^2^+0.4864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.047
_refine_ls_wR_factor_ref         0.048
_reflns_number_gt                1545
_reflns_number_total             1912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1517.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        875.74(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012941
_cod_database_fobs_code          2012941