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_2021818
_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
'[Ni3 (C21 H11 O8)2 (C12 H8 N2)2 (H2 O1)2], 1.5C3 H7 N O, 3H2 O'
_chemical_formula_moiety
'C66 H42 N4 Ni3 O18 [+ solvent = 1.5(C3 H7 N O), H2 O]'
_chemical_formula_sum            'C70.5 H58.5 N5.5 Ni3 O22.5'
_chemical_formula_weight         1518.85
_chemical_name_systematic
;Poly[[di-\m-aqua-bis{\m~4~-3,3'-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoato-\k^5^<i>O</i>^1^:<i>O</i>^2^:<i>O</i>^3^:<i>O</i>^4^:<i>O</i>^5^}bis(1,10-phenanthroline)trinickel(II)] dimethylformamide 1.5-solvate
trihydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 132.5245(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.7272(15)
_cell_length_b                   15.8769(9)
_cell_length_c                   19.7083(19)
_cell_measurement_reflns_used    7895
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      3.25
_cell_volume                     6394.1(8)
_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      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0603
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24162
_diffrn_reflns_theta_full        25.032
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_min         2.805
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0461P)^2^+14.4900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                3982
_reflns_number_total             5617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3186sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C70.50 H58.50 N5.50 Ni3 O22.50'
_cod_database_code               2021818
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.910
_shelx_hkl_checksum              59350
_shelx_res_checksum              19736
_shelx_fab_checksum              4776
_cod_database_fobs_code 2021818