Novel alkali and alkaline earth metal coordination polymers based on 1,4-naphthalenedicarboxylic acid: synthesis, structural characterization and properties
Raja, Duraisamy Senthil; Luo, Jheng-Hong; Yeh, Chun-Ting; Jiang, Yue-Chun; Hsu, Kuei-Fang; Lin, Chia-Her; CrystEngComm 16 (2014) 1985–; doi:10.1039/c3ce42208a

data_7213660
_publ_section_title
;
 Novel alkali and alkaline earth metal coordination polymers based on
 1,4-naphthalenedicarboxylic acid: synthesis, structural characterization
 and properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1985
_journal_paper_doi               10.1039/c3ce42208a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C15 H13 N Na2 O5'
_chemical_formula_weight         333.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           170
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.2186(6)
_cell_length_b                   18.2186(6)
_cell_length_c                   8.6880(3)
_cell_measurement_temperature    295(2)
_cell_volume                     2497.36(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30397
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.143
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.5(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4135
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+0.2458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                2981
_reflns_number_total             4135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42208a.txt
_cod_data_source_block           2
_cod_depositor_comments
;

2023-11-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         249.93
_cod_original_formula_units_Z            8
_cod_original_formula_sum        'C11.25 H9.75 N0.75 Na1.50 O3.75'
_cod_database_code               7213660