A three-dimensional Zn^II^ coordination network based on 5,5'-methylenebis(2,4,6-trimethylisophthalic acid) and 2,7-bis(1<i>H</i>-imidazol-1-yl)fluorene: synthesis, structure and luminescence properties
Chen, Zhen; Sun, Yanwen; Liu, Zi-an; Wang, Ning; Yang, Xue; You, Xiaomeng; Wang, Xiaozhong; Acta Crystallographica Section C 75 (2019) 8–14; doi:10.1107/S2053229618016285

data_2021407
_publ_section_title
;
 A three-dimensional Zn^II^ coordination network based on
 5,5'-methylenebis(2,4,6-trimethylisophthalic acid) and
 2,7-bis(1<i>H</i>-imidazol-1-yl)fluorene: synthesis, structure and
 luminescence properties
;
_journal_coeditor_code           SK3713
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              8
_journal_page_last               14
_journal_paper_doi               10.1107/S2053229618016285
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Zn (C23 H22 O8) (C19 H14 N4) (H2 O)2], 0.5H2 O1'
_chemical_formula_moiety         'C42 H39 N4 O10.5 Zn'
_chemical_formula_sum            'C42 H39 N4 O10.5 Zn'
_chemical_formula_weight         833.16
_chemical_name_systematic
'Poly[[diaqua[\m-2,7-bis(1<i>H</i>-imidazol-1-yl)fluorene-\k^2^<i>N</i>^3^:<i>N</i>^3'^][\m-5,5'-methylenebis(3-carboxy-2,4,6-trimethylbenzoato)-\k^2^<i>O</i>^1^:<i>O</i>^1'^]zinc(II)] hemihydrate]'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_Hall           '-P 2ac 2c'
_space_group_name_H-M_alt        'P c a a'
_symmetry_space_group_name_Hall  '-P 2ac 2c'
_symmetry_space_group_name_H-M   'P c a a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.099(9)
_cell_length_b                   12.917(11)
_cell_length_c                   26.55(2)
_cell_measurement_reflns_used    3254
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.129
_cell_measurement_theta_min      2.200
_cell_volume                     3806(5)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and OLEX2 (Dolomanov <i>et al.</i>,
2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20036
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.200
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.703
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4122
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+0.7110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                2778
_reflns_number_total             4122
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3713sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2021407.cif.'
_cod_original_cell_volume        3806(6)
_cod_database_code               2021407
_cod_database_fobs_code          2021407
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.876
_shelx_hkl_checksum              70265
_shelx_res_checksum              24284