Synthesis and Structures of Alkali Metal Complexes of Isophthalic Acid: The Interplay of Organic Supramolecular Interactions and Flexible Metal Coordination As Structure-Directing Factors
Clegg, William; Russo, Luca; Crystal Growth & Design 9 (2009) 1158–; doi:10.1021/cg800991t

data_4509175
_publ_section_title
;
 Synthesis and Structures of Alkali Metal Complexes of Isophthalic Acid:
 The Interplay of Organic Supramolecular Interactions and Flexible Metal
 Coordination As Structure-Directing Factors
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1158
_journal_paper_doi               10.1021/cg800991t
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'Na +, C8 H5 O4 -, 1.25 H2 O'
_chemical_formula_sum            'C8 H7.5 Na O5.25'
_chemical_formula_weight         210.63
_chemical_name_systematic
;
 ?
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.928(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   15.962(3)
_cell_length_b                   7.4739(11)
_cell_length_c                   29.588(3)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     3410.7(9)
_computing_cell_refinement       EvalCCD
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            28596
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         5.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         5932
_refine_ls_number_restraints     346
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0932P)^2^+7.0062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                4232
_reflns_number_total             5932
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg800991tsup1.cif
_cod_data_source_block           lr55_compound2
_cod_original_cell_volume        3410.6(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C8 H7.50 Na O5.25'
_cod_database_code               4509175