Synthesis, structure and characterisation of (mu-aqua)(diaqua)(mu3-benzene-dicarboxylate-ketaO1,O2)strontium(II) coordination polymer
Mohamed Ghazzali; Miftahul Khair; Khalid Al-Farhan; Jan Reedijk; Inorganica Chimica Acta  (2014) 503–506; doi:10.1016/j.ica.2013.09.041

data_1544050
_publ_section_title
;
 Synthesis, structure and characterisation of
 (mu-aqua)(diaqua)(mu3-benzene-dicarboxylate-ketaO1,O2)strontium(II)
 coordination polymer
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              503
_journal_page_last               506
_journal_paper_doi               10.1016/j.ica.2013.09.041
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_moiety         'C8 H10 O7 Sr'
_chemical_formula_sum            'C8 H10 O7 Sr'
_chemical_formula_weight         305.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.233(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8224(5)
_cell_length_b                   21.8495(15)
_cell_length_c                   7.2677(6)
_cell_measurement_reflns_used    698
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1082.54(14)
_computing_cell_refinement       'CRYSTALCLEAR (Rigaku, 2007)'
_computing_data_collection       'CRYSTALCLEAR (Rigaku, 2007)'
_computing_data_reduction        'CRYSTALCLEAR (Rigaku, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1790
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            31780
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_exptl_absorpt_coefficient_mu    4.998
_exptl_absorpt_correction_T_max  0.6049
_exptl_absorpt_correction_T_min  0.1598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2485
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0731
_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^)+(0.1326P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                1765
_reflns_number_total             2485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-503-506.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.09.041' was changed to
'10.1016/j.ica.2013.09.041'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
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_cod_original_cell_volume        1082.54(13)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1544050