Introducing 2-(2-carboxyphenoxy)terephthalic acid as a new versatile building block for design of diverse coordination polymers: Synthesis, structural features, luminescence sensing, and magnetism
Gu, Jinzhong; Kirillov, Alexander M.; Liang, Xiaoxiao; Cui, Yanhui; Wu, Jiang; Shi, Zi-Fa; CrystEngComm  (2017) –; doi:10.1039/C7CE00219J

data_7228039
_publ_section_title
;
 Introducing 2-(2-carboxyphenoxy)terephthalic acid as a new versatile
 building block for design of diverse coordination polymers: Synthesis,
 structural features, luminescence sensing, and magnetism
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00219J
_journal_year                    2017
_chemical_formula_sum            'C39 H23 Cd2 Cl N4 O7'
_chemical_formula_weight         919.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-26 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.778(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9405(4)
_cell_length_b                   17.5969(7)
_cell_length_c                   19.2671(7)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.048
_cell_measurement_theta_min      3.314
_cell_volume                     3353.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12410
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         3.314
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.776
_exptl_transmission_factor_min   0.720
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0275P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3970
_reflns_number_total             5918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00219j2.cif
_cod_data_source_block           277-4Cd
_cod_database_code               7228039
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.702
_shelx_estimated_absorpt_t_max   0.786
_shelx_res_checksum              52704