Two novel alkaline earth coordination polymers constructed from cinnamic acid and 1,10-phenanthroline: synthesis and structural and thermal properties
Bendjellal, Nassima; Trifa, Chahrazed; Bouacida, Sofiane; Boudaren, Chaouki; Boudraa, Mhamed; Merazig, Hocine; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618001420

data_2020999
_publ_section_title
;
 Two novel alkaline earth coordination polymers constructed from cinnamic
 acid and 1,10-phenanthroline: synthesis and structural and thermal
 properties
;
_journal_coeditor_code           FP3050
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618001420
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ba (C10 H7 O2)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C30 H22 Ba1 N2 O4'
_chemical_formula_sum            'C30 H22 Ba N2 O4'
_chemical_formula_weight         611.84
_chemical_name_systematic
Poly[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(\m-3-phenylprop-2-enoato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>)(\m-3-phenylprop-2-enoato-\k^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>')barium(I)]
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   36.4542(7)
_cell_length_b                   36.4542(7)
_cell_length_c                   10.3535(2)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.6
_cell_volume                     11915.5(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
APEX2 (Bruker, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
DIAMOND (Brandenburg & Berndt, 2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement
;
SHELXT (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            66922
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.7640
_exptl_absorpt_correction_T_min  0.6678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.979
_refine_diff_density_min         -0.549
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+16.9728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                5619
_reflns_number_total             7729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fp3050sup1.cif
_cod_data_source_block           Ba
_cod_original_cell_volume        11915.5(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2020999
_cod_database_fobs_code          2020999