Carboxylate and Furan-Ring Oxygen Bonded to Calcium in Polymeric Calcium Furoate
Paluchowska, B.; Maurin, J. K.; Leciejewicz, J.; Acta Crystallographica Section C 52 (1996) 347–351; doi:10.1107/S0108270195009553

data_2004505
_publ_section_title
;
 Carboxylate and Furan-Ring Oxygen Bonded to Calcium in Polymeric
 Calcium Furoate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              347
_journal_page_last               351
_journal_paper_doi               10.1107/S0108270195009553
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Ca 2+,2C5 H3 O3 1-'
_chemical_formula_moiety         'Ca 2+,2(C5 H3 O3) 1-'
_chemical_formula_sum            'C10 H6 Ca O6'
_chemical_formula_weight         262.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   18.262(4)
_cell_length_b                   12.956(7)
_cell_length_c                   26.52(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     6275(6)
_computing_cell_refinement       'Kuma KM-4 Software (1989)'
_computing_data_collection       'Kuma KM-4 Software (1989)'
_computing_data_reduction        'Kuma KM-4 Software (1989)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (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     1.54183
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_sigmaI/netI    0.1570
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12980
_diffrn_reflns_theta_max         80.06
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.366
_exptl_absorpt_correction_T_max  1.56
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular shape  '
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.642
_refine_ls_extinction_coef       0.00042(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.930
_refine_ls_goodness_of_fit_obs   1.175
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         12710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_restrained_S_obs      1.175
_refine_ls_R_factor_all          0.2021
_refine_ls_R_factor_obs          0.0548
_refine_ls_shift/esd_max         0.031
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+0.4561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1483
_refine_ls_wR_factor_obs         0.1156
_reflns_number_observed          5539
_reflns_number_total             12713
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1058.cif
_cod_data_source_block           ca2fk
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+0.4561P] 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^)+(0.0730P)^2^+0.4561P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6274.(4)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2004505