<i>catena</i>-Poly[[[diaquasodium]-di-μ-aqua] 2-(2-pyridyl)quinoline-4-carboxylate]
Hao, Hu-Jun; Lin, Cui-Wu; Yin, Xian-Hong; Hu, Fei-Long; Zhuang, Yue; Acta Crystallographica Section E 66 (2010) m113–; doi:10.1107/S1600536809053999

data_2225007
_publ_section_title
;
 <i>catena</i>-Poly[[[diaquasodium]-di-\m-aqua]
 2-(2-pyridyl)quinoline-4-carboxylate]
;
_journal_coeditor_code           HY2255
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m113
_journal_paper_doi               10.1107/S1600536809053999
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Na (H2 O)4] (C15 H9 N2 O2)'
_chemical_formula_moiety         'H8 Na O4 +, C15 H9 N2 O2 -'
_chemical_formula_sum            'C15 H17 N2 Na O6'
_chemical_formula_weight         344.30
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaquasodium]-di-\m-aqua]
2-(2-pyridyl)quinoline-4-carboxylate]
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.107(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0409(17)
_cell_length_b                   5.2987(5)
_cell_length_c                   16.8305(16)
_cell_measurement_reflns_used    1202
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.186
_cell_measurement_theta_min      2.185
_cell_volume                     1653.8(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14472
_diffrn_reflns_theta_full        27.20
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.9442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0509P)^2^+0.3055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                2902
_reflns_number_total             3647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2255.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225007
_cod_database_fobs_code          2225007