The Role of C—H···O Bonds in Stabilizing 3-Furancarboxylic Acid and its Complexes with Calcium and Strontium
Paluchowska, B.; Maurin, J. K.; Leciejewicz, J.; Acta Crystallographica Section C 52 (1996) 342–347; doi:10.1107/S0108270195003246

data_2004502
_publ_section_title
;
 The Role of C---H&#x00B7;&#x00B7;&#x00B7;O Bonds in Stabilizing
 3-Furancarboxylic Acid and its Complexes with Calcium and Strontium
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              342
_journal_page_last               347
_journal_paper_doi               10.1107/S0108270195003246
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'Ca 2+ ,(C5 H3 O3)2 1- , 3(H2 O)'
_chemical_formula_sum            'C10 H12 Ca O9'
_chemical_formula_weight         316.28
_chemical_name_systematic
;
catena-(Triaqua-(3-furancarboxylato)calcium 3-furancarboxylate)
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1080(10)
_cell_length_b                   29.295(6)
_cell_length_c                   6.5650(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1366.3(4)
_computing_cell_refinement       'Kuma KM-4 User's Guide (Kuma, 1989)'
_computing_data_collection       'Kuma KM-4 User's Guide (Kuma, 1989)'
_computing_data_reduction        'Kuma KM-4 User's Guide (Kuma, 1989)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
'Kuma KM-4 computer-controlled four-circle \k-axis'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1317
_diffrn_reflns_theta_max         70.10
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.375
_exptl_absorpt_correction_T_max  1.034
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   'refdelf (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.500
_refine_ls_extinction_coef       0.0000(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.023
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.023
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_obs          0.0454
_refine_ls_shift/esd_max         -0.052
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1068P)^2^ + 1.6780P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1316
_refine_ls_wR_factor_obs         0.1243
_reflns_number_observed          1230
_reflns_number_total             1232
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1035.cif
_cod_data_source_block           cafu3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C10 H12 O9 Ca'
_cod_database_code               2004502