Synthesis, crystal structure, and spectroscopic and thermal properties of the polymeric compound catena-poly[[bis(2,4-dichlorobenzoato)zinc(II)]-μ-isonicotinamide].
Homzová, Katarína; Györyová, Katarína; Koman, Marián; Melník, Milan; Juhászová, Žofia; Acta crystallographica. Section C, Structural chemistry 71 (2015) 814–819; doi:10.1107/S2053229615014862

data_2311846
_publ_section_title
;
 Synthesis, crystal structure, and spectroscopic and thermal properties of
 the polymeric compound
 catena-poly[[bis(2,4-dichlorobenzoato)zinc(II)]-\m-isonicotinamide].
;
_journal_coeditor_code           CU3087
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              814
_journal_page_last               819
_journal_paper_doi               10.1107/S2053229615014862
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn (C7 H3 Cl2 O2)2 (C6 H6 N2 O)]'
_chemical_formula_moiety         'C20 H12 Cl4 N2 O5 Zn'
_chemical_formula_sum            'C20 H12 Cl4 N2 O5 Zn'
_chemical_formula_weight         567.49
_chemical_name_systematic
<i>catena</i>-Poly[[bis(2,4-dichlorobenzoato-\k<i>O</i>)zinc(II)]-\m-isonicotinamide-\k^2^<i>N</i>^1^:<i>O</i>]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.613(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1540(13)
_cell_length_b                   7.9390(4)
_cell_length_c                   13.9360(10)
_cell_measurement_reflns_used    17777
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      2.313
_cell_volume                     2114.9(2)
_computing_cell_refinement
;
DIRAX/LSQ (Duisenberg & Schreurs, 2000)
;
_computing_data_collection
;
COLLECT (Bruker, 2004)
;
_computing_data_reduction
;
EvalCCD (Duisenberg & Schreurs 2000)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17777
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.131
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       brick
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0298P)^2^+2.6763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3932
_reflns_number_total             4748
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cu3087sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311846
_publcif_datablock.id            {ec90d409-22b6-49d5-8931-f8369f668d75}
_shelxl_version_number           2013-4
_shelx_res_checksum              77647
_shelx_hkl_checksum              52151
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n