Hetero-Ring Oxygen Coordination to Strontium in Strontium Bis(2-furancarboxylate)
Paluchowska, B.; Maurin, J. K.; Leciejewicz, J.; Acta Crystallographica Section C 53 (1997) 287–289; doi:10.1107/S0108270196011018

data_2005997
_publ_section_title
;
 Hetero-Ring Oxygen Coordination to Strontium in Strontium
 Bis(2-furancarboxylate)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              287
_journal_page_last               289
_journal_paper_doi               10.1107/S0108270196011018
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Sr 2+ , 2(C5 H3 O3) -'
_chemical_formula_sum            'C10 H6 O6 Sr'
_chemical_formula_weight         309.77
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   23.024(3)
_cell_length_b                   13.343(3)
_cell_length_c                   23.035(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     6767(2)
_computing_cell_refinement       'Kuma KM4 Software'
_computing_data_collection       'KUMA KM4 Software (Kuma Diffraction, 1989)'
_computing_data_reduction        'Kuma KM4 Software'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
'Kuma KM4 computer-controlled four-circle \k-axis diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.1558
_diffrn_reflns_av_sigmaI/netI    0.3521
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12076
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.793
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   '\y scans (Kuma Diffraction, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.862
_refine_diff_density_min         -1.075
_refine_ls_extinction_coef       0.00109(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.885
_refine_ls_goodness_of_fit_obs   1.500
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         11499
_refine_ls_number_restraints     864
_refine_ls_restrained_S_all      0.959
_refine_ls_restrained_S_obs      1.406
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_obs          0.0457
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0539P)^2^+33.5904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1408
_refine_ls_wR_factor_obs         0.1162
_reflns_number_observed          3792
_reflns_number_total             11501
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1136.cif
_cod_data_source_block           sr2a
_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^)+(0.0539P)^2^+33.5904P] 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^)+(0.0539P)^2^+33.5904P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005997