Sodium 1-carboxycyclopropane-1-carboxylate cyclopropane-1,1-dicarboxylic acid monohydrate
Muir, Kenneth W.; Macdonald, Alistair; Macdonald, Alan; Acta Crystallographica Section C 60 (2004) m645–m647; doi:10.1107/S0108270104027052

data_2014452
_publ_section_title
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 Sodium 1-carboxycyclopropane-1-carboxylate
 cyclopropane-1,1-dicarboxylic acid monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m645
_journal_page_last               m647
_journal_paper_doi               10.1107/S0108270104027052
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Na + , C5 H5 O4 - , C5 H4 O4 , H2 O'
_chemical_formula_moiety         'Na + , C5 H5 O4 - , C5 H4 O4 , H2 O'
_chemical_formula_sum            'C10 H13 Na O9'
_chemical_formula_weight         300.19
_chemical_name_common
;
Sodium trihydrogen bis(cyclopropane-1,1-dicarboxylate) monohydrate
;
_chemical_name_systematic
;
Sodium 1-carboxycyclopropane-1-carboxylate cyclopropane-1,1-dicarboxylic acid
monohydrate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                109.44(3)
_cell_angle_beta                 98.64(2)
_cell_angle_gamma                99.57(2)
_cell_formula_units_Z            2
_cell_length_a                   5.2910(13)
_cell_length_b                   10.118(3)
_cell_length_c                   12.895(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      18.8
_cell_volume                     626.0(4)
_computing_cell_refinement       CAD-4-EXPRESS
_computing_data_collection       'CAD-4-EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3932
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         4.67
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.17
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.075P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.150
_reflns_number_gt                1654
_reflns_number_total             2985
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn1070.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 
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_cod_database_code               2014452
_cod_database_fobs_code          2014452