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_7228047
_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_moiety         'C30 H23 Cd3 Cl O18, H2 O'
_chemical_formula_sum            'C30 H25 Cd3 Cl O19'
_chemical_formula_weight         1062.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-03-24
_audit_creation_method
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Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-03-26 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                109.047(5)
_cell_angle_beta                 103.976(4)
_cell_angle_gamma                90.040(5)
_cell_formula_units_Z            2
_cell_length_a                   10.8678(6)
_cell_length_b                   14.2781(9)
_cell_length_c                   14.5680(6)
_cell_measurement_reflns_used    4542
_cell_measurement_temperature    294.2(3)
_cell_measurement_theta_max      27.4710
_cell_measurement_theta_min      3.4890
_cell_volume                     2065.7(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.2(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -20.00   24.40   1.2000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0420  -99.0000  -30.0000 37

  2 omega   71.00  105.80   1.2000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1670  178.0000  -30.0000 29

  3 omega   -2.00  101.20   1.2000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1670   57.0000   90.0000 86

  4 omega   36.00  115.20   1.2000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1670  178.0000 -120.0000 66

  5 omega  -27.00   60.60   1.2000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1670  -19.0000  150.0000 73

  6 omega   -6.00   96.00   1.2000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1670   38.0000    0.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0567045000
_diffrn_orient_matrix_UB_12      0.0092017000
_diffrn_orient_matrix_UB_13      0.0162258000
_diffrn_orient_matrix_UB_21      0.0197318000
_diffrn_orient_matrix_UB_22      0.0515883000
_diffrn_orient_matrix_UB_23      0.0208817000
_diffrn_orient_matrix_UB_31      -0.0308719000
_diffrn_orient_matrix_UB_32      0.0060719000
_diffrn_orient_matrix_UB_33      -0.0462548000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12646
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         3.416
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.913
_refine_diff_density_max         2.152
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0731
_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^)+(0.0333P)^2^+41.2759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                6085
_reflns_number_total             7277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00219j2.cif
_cod_data_source_block           280-5cd
_cod_database_code               7228047
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.732
_shelx_estimated_absorpt_t_min   0.653
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O9(H9), O15(H15A,H15B), O16(H16A,H16B), O17(H17A,H17B), O18(H18A,H18B),
 O19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9A), C12(H12), C13(H13), C18(H18),
 C19(H19), C20(H20), C21(H21), C24(H24), C27(H27), C28(H28)
;
_olex2_date_sample_data_collection 2016-06-08
_olex2_submission_special_instructions 'No special instructions were received'