Crystal structure of poly[di-aqua-bis-(μ<sub>5</sub>-benzene-1,3-di-carboxyl-ato)(<i>N</i>,<i>N</i>-di-methyl-formamide)-cadmium(II)disodium(I)].
Sangsawang, Matimon; Chainok, Kittipong; Wannarit, Nanthawat; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1599–1602; doi:10.1107/S2056989017013871

data_2311451
_publ_section_title
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 Crystal structure of
 poly[di-aqua-bis-(\m<sub>5</sub>-benzene-1,3-di-carboxyl-ato)(<i>N</i>,<i>N</i>-di-methyl-formamide)-cadmium(II)disodium(I)].
;
_journal_coeditor_code           PJ2046
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1599
_journal_page_last               1602
_journal_paper_doi               10.1107/S2056989017013871
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cd Na2 (C8 H4 O4)2 (C3 H7 N O) (H2 O1)2]'
_chemical_formula_moiety         'C19 H19 Cd N Na2 O11'
_chemical_formula_sum            'C19 H19 Cd N Na2 O11'
_chemical_formula_weight         595.73
_chemical_name_systematic
Poly[diaquabis(\m~5~-benzene-1,3-dicarboxylato)(<i>N</i>,<i>N</i>-dimethylformamide)cadmium(II)disodium(I)]
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1437(8)
_cell_length_b                   10.1437(8)
_cell_length_c                   21.4664(15)
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.259
_cell_measurement_theta_min      2.731
_cell_volume                     2208.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 10.5
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII D8 QUEST CMOS'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56814
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.715
_diffrn_reflns_theta_min         2.763
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.7041
_exptl_absorpt_correction_T_min  0.6467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS, Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.449
_refine_ls_abs_structure_details
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Flack <i>x</i> determined using 2427 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.081(13)
_refine_ls_extinction_coef       0.0050(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5708
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+0.6193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                5301
_reflns_number_total             5708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2046sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2208.8(4)
_cod_database_code               2311451
_shelx_hkl_checksum              7727
_shelx_res_checksum              20433