A new linear bismuth coordination polymer based on 1,10-phenanthroline-2,9-dicarboxylic acid: ionothermal synthesis, crystal structure and fluorescence properties
Feng, Yu-Quan; Hu, Yu-Long; Wang, Hong-Wei; Cao, Feng-Pu; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S205322961501308X

data_2020054
_publ_section_title
;
 A new linear bismuth coordination polymer based on
 1,10-phenanthroline-2,9-dicarboxylic acid: ionothermal synthesis, crystal
 structure and fluorescence properties
;
_journal_coeditor_code           KU3161
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961501308X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Bi (C14 H6 N2 O4) Cl]2'
_chemical_formula_moiety         'C28 H12 Bi2 Cl2 N4 O8'
_chemical_formula_sum            'C28 H12 Bi2 Cl2 N4 O8'
_chemical_formula_weight         1021.28
_chemical_name_systematic
<i>catena</i>-Poly[[chloridobismuth(III)]-\m~3~-1,10-phenanthroline-2,9-dicarboxylato-\k^5^<i>O</i>^2^:<i>N</i>^1^,<i>N</i>^10^,<i>O</i>^9^:<i>O</i>^9^]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                111.034(13)
_cell_angle_beta                 115.407(9)
_cell_angle_gamma                92.872(13)
_cell_formula_units_Z            1
_cell_length_a                   8.887(6)
_cell_length_b                   9.118(5)
_cell_length_c                   10.099(4)
_cell_measurement_reflns_used    2502
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.46
_cell_volume                     669.4(6)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3659
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.388
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.639
_refine_diff_density_min         -1.741
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                2387
_reflns_number_total             2586
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3161sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C14 H6 Bi Cl N2 O4'
_cod_original_formula_weight         510.64
_cod_original_formula_moiety         'C14 H6 Bi Cl N2 O4'
_cod_original_formula_iupac          '[Bi (C14 H6 N2 O4) Cl]'
_cod_original_formula_units_Z            2
_cod_database_code               2020054
_cod_database_fobs_code 2020054