A linear heterometallic bismuth‒copper coordination polymer containing two types of organic ligands
Yue, Zi-Long; Feng, Yu-Quan; Ng, Seik Weng; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229614028125

data_2019776
_publ_section_title
;
 A linear heterometallic bismuth--copper coordination polymer containing
 two types of organic ligands
;
_journal_coeditor_code           UK3108
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614028125
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Bi Cu (C7 H3 N O4)2 (N O3) (C12 H8 N2) (H2 O)] , 2H2 O'
_chemical_formula_moiety         'C26 H16 Bi Cu N5 O12, 2(H2 O)'
_chemical_formula_sum            'C26 H20 Bi Cu N5 O14'
_chemical_formula_weight         898.99
_chemical_name_systematic
;\
<i>catena</i>-Poly[[[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')\
copper(II)]-\m-pyridine-2,6-dicarboxylato-\k^4^<i>O</i>^2^:<i>O</i>^2'^,\
<i>N</i>,<i>O</i>^6^-[(nitrato-\k^2^<i>O</i>,<i>O</i>')bismuth(III)]-\m-\
pyridine-2,6-dicarboxylato-\k^4^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^:\
<i>O</i>^6'^] dihydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                86.649(2)
_cell_angle_beta                 87.233(2)
_cell_angle_gamma                70.5020(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1376(8)
_cell_length_b                   12.1229(11)
_cell_length_c                   13.4135(12)
_cell_measurement_reflns_used    3108
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.5429
_cell_measurement_theta_min      2.3656
_cell_volume                     1397.6(2)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
X-SEED (Barbour, 2001)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7803
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.133
_exptl_absorpt_correction_T_max  0.3600
_exptl_absorpt_correction_T_min  0.2585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.534
_refine_diff_density_min         -2.650
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0611P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                4523
_reflns_number_total             5656
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            uk3108sup1.cf
_cod_data_source_block           I
_cod_depositor_comments
;
 Correcting the _chemical_name_systematic data item value by removing extra
 '<' and ']' symbols after consulting the original publication.

 Antanas Vaitkus,
 2018-10-12
;
_cod_database_code               2019776
_cod_database_fobs_code          2019776