Two coordination polymers constructed by 5-[(4-carboxyphenoxy)methyl]benzene-1,3-dicarboxylic acid and 2,2′-bipyridine: syntheses, structures and luminescence properties
He, Yuan-Chun; Xiao, Li-Yuan; Yuan, Zi-Han; Zhang, Jie; Wang, Yan; Xu, Na; Acta Crystallographica Section C Structural Chemistry 75 (2019) –; doi:10.1107/S2053229619014633

data_2021814
_publ_section_title
;
 Two coordination polymers constructed by
 5-[(4-carboxyphenoxy)methyl]benzene-1,3-dicarboxylic acid and
 2,2&#x2032;-bipyridine: syntheses, structures and luminescence properties
;
_journal_coeditor_code           QF3036
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229619014633
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Mn2 (C16 H10 O7)2 (C10 H8 N2)2], 3H2 O'
_chemical_formula_moiety         '2(C26 H18 Mn N2 O7), H O0.50, 2.5(H2 O)'
_chemical_formula_sum            'C52 H42 Mn2 N4 O17'
_chemical_formula_weight         1104.77
_chemical_name_systematic
;Poly[[(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>'){\m~3~-5-[(4-carboxyphenoxy)methyl]benzene-1,3-dicarboxylato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^:<i>O</i>^5^}manganese(II)]
sesquihydrate]
;
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                91.623(4)
_cell_angle_beta                 108.250(3)
_cell_angle_gamma                116.694(3)
_cell_formula_units_Z            1
_cell_length_a                   9.9758(6)
_cell_length_b                   10.5290(7)
_cell_length_c                   13.7445(9)
_cell_measurement_reflns_used    7534
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.21
_cell_volume                     1200.37(14)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2016) and
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXTL (Bruker, 2016)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21405
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         2.382
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4370
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0862P)^2^+1.1197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                3522
_reflns_number_total             4370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3036sup1.cif
_cod_data_source_block           Mn
_cod_database_code               2021814
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.914
_shelx_hkl_checksum              15427
_shelx_res_checksum              81516
_cod_database_fobs_code 2021814