Two Cadmium Coordination Polymers Based on Tris(p-carboxyphenyl) phosphane Oxide with Highly Selective Sensing of Nitrobenzene Derivatives and Hg2+ Cation
Huo, Liangqin; Zhang, Jie; Gao, Lingling; Wang, Xiaoqing; Liming, Fan; Fang, Kegong; Hu, Tuoping; CrystEngComm  (2017) –; doi:10.1039/C7CE01227F

data_7228854
_publ_section_title
;
 Two Cadmium Coordination Polymers Based on Tris(p-carboxyphenyl)
 phosphane Oxide with Highly Selective Sensing of Nitrobenzene Derivatives
 and Hg2+ Cation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01227F
_journal_year                    2017
_chemical_formula_moiety         'C78 H54 Cd2 N8 O14 P2, 3(H2 O)'
_chemical_formula_sum            'C78 H60 Cd2 N8 O17 P2'
_chemical_formula_weight         1668.08
_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
_audit_creation_date             2017-04-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-06-02 deposited with the CCDC.
2017-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                94.356(3)
_cell_angle_beta                 92.135(3)
_cell_angle_gamma                93.846(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9742(12)
_cell_length_b                   13.7660(16)
_cell_length_c                   26.363(3)
_cell_measurement_reflns_used    9425
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.606
_cell_measurement_theta_min      3.015
_cell_volume                     3597.9(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            72463
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_min         2.975
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_refine_diff_density_max         2.116
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         16590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+4.6637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12000
_reflns_number_total             16590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01227f2.cif
_cod_data_source_block           2
_cod_database_code               7228854
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Sof(C22A)=Sof(H22A)=Sof(C20A)=Sof(H20A)=Sof(C19A)=Sof(H19A)=Sof(C23A)=
 Sof(H23A)=1-FVAR(1)
 Sof(C20)=Sof(H20)=Sof(C19)=Sof(H19)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=FVAR(1)
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C42(H42), C32(H32), C33(H33), C43(H43), C76(H76), C6(H6), C40(H40),
 C56(H56), C7(H7), C9(H9), C35(H35), C57(H57), C75(H75), C50(H50), C26(H26),
 C59(H59), C30(H30), C36(H36), C4(H4), C49(H49), C29(H29), C12(H12), C53(H53),
 C10(H10A), C63(H63), C74(H74), C71(H71), C15(H15), C13(H13), C20(H20),
 C78(H78), C60(H60), C39(H39), C61(H61), C16(H16), C62(H62), C45(H45), C3(H3),
 C77(H77), C17(H17), C65(H65), C68(H68), C69(H69), C46(H46), C66(H66), C52(H52),
  C19(H19), C47(H47), C22(H22), C23(H23), C72(H72), C22A(H22A), C20A(H20A),
 C19A(H19A), C23A(H23A)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O10(H10)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'