Alkaline earth metal salts of 1-naphthoic acid
Arlin, Jean-Baptiste; Kennedy, Alan R.; Acta Crystallographica Section C 68 (2012) m213–m218; doi:10.1107/S0108270112030399

data_2018569
_publ_section_title
;
 Alkaline earth metal salts of 1-naphthoic acid
;
_journal_coeditor_code           FN3109
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m213
_journal_page_last               m218
_journal_paper_doi               10.1107/S0108270112030399
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ba (C11 H7 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C22 H18 Ba O6'
_chemical_formula_sum            'C22 H18 Ba O6'
_chemical_formula_weight         515.70
_chemical_name_systematic
;
<i>catena</i>-poly[[diaquabarium(II)]-bis(\m-1-naphthoato)-
\k^3^<i>O</i>,<i>O</i>':<i>O</i>;\k^3^<i>O</i>:<i>O</i>,<i>O</i>']
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.464(3)
_cell_length_b                   11.9699(15)
_cell_length_c                   8.2812(10)
_cell_measurement_reflns_used    8174
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.89
_cell_measurement_theta_min      3.66
_cell_volume                     2028.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'fine slice \w'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82520
_diffrn_reflns_av_R_equivalents  0.1724
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14467
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         33.00
_diffrn_reflns_theta_min         3.66
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.993
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.443
_refine_diff_density_min         -1.455
_refine_ls_extinction_coef       0.0135(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2355
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0549P)^2^+1.7007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                2196
_reflns_number_total             2355
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3109.cif
_cod_data_source_block           BaNPH
_cod_original_cell_volume        2028.5(4)
_cod_database_code               2018569
_cod_database_fobs_code          2018569