Structural diversity, magnetic properties and luminescence of Ni^II^, Co^II^ and Zn^II^ coordination polymers derived from 3,3'-[(5-carboxy-1,3-phenylene)bis(oxy)]dibenzoic acid and 1,10-phenanthroline
Yang, Dong-Dong; Lu, Li-Ping; Zhu, Miao-Li; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619014451

data_2021820
_publ_section_title
;
 Structural diversity, magnetic properties and luminescence of Ni^II^,
 Co^II^ and Zn^II^ coordination polymers derived from
 3,3'-[(5-carboxy-1,3-phenylene)bis(oxy)]dibenzoic acid and
 1,10-phenanthroline
;
_journal_coeditor_code           KY3186
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619014451
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Zn (C21 H12 O8) (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C33 H22 N2 O9 Zn'
_chemical_formula_sum            'C33 H22 N2 O9 Zn'
_chemical_formula_weight         655.89
_chemical_name_systematic
<i>catena</i>-Poly[[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)]-\m-5-(3-carboxyphenoxy)-3,3'-oxydibenzoato-\k^2^<i>O</i>^1^:<i>O</i>^3^]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                89.462(8)
_cell_angle_beta                 74.554(7)
_cell_angle_gamma                66.570(7)
_cell_formula_units_Z            2
_cell_length_a                   9.012(2)
_cell_length_b                   10.866(3)
_cell_length_c                   15.755(4)
_cell_measurement_reflns_used    5258
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      3.12
_cell_volume                     1356.3(6)
_computing_cell_refinement
;
SHELXTL (Sheldrick, 2015a)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15199
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.451
_diffrn_reflns_theta_min         3.115
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6600
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0345P)^2^+0.3939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                4691
_reflns_number_total             6600
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3186sup1.cif
_cod_data_source_block           III
_cod_original_cell_volume        1356.4(5)
_cod_database_code               2021820
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.909
_shelx_hkl_checksum              11812
_shelx_res_checksum              34160
_cod_database_fobs_code 2021820