The crystal structure of poly[(μ 3-1,3-phenylenedioxydiacetate-κ 5 O,O,O′,O″,O‴)-bis(4′-(4-(1H-imidazol-1-yl)phenyl)-4,2′:6′,4″-terpyridine-kN) cadmium(II)], C58H42CdN10O6
He, Liqiong; Xiao, Liang; Fu, Weiwei; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 1047–1050; doi:10.1515/ncrs-2023-0280

data_8107656
_publ_section_title
;
 The crystal structure of poly[(\m 3-1,3-phenylenedioxydiacetate-\k 5
 O,O,O&#x2032;,O&#x2033;,O&#x2034;)-bis(4&#x2032;-(4-(1H-imidazol-1-yl)phenyl)-4,2&#x2032;:6&#x2032;,4&#x2033;-terpyridine-kN)
 cadmium(II)], C58H42CdN10O6
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1047
_journal_page_last               1050
_journal_paper_doi               10.1515/ncrs-2023-0280
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C58 H42 Cd N10 O6'
_chemical_formula_sum            'C58 H42 Cd N10 O6'
_chemical_formula_weight         1087.41
_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   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                80.838(5)
_cell_angle_beta                 84.261(5)
_cell_angle_gamma                79.189(5)
_cell_formula_units_Z            2
_cell_length_a                   9.689(3)
_cell_length_b                   10.930(3)
_cell_length_c                   23.321(6)
_cell_measurement_reflns_used    1670
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.733
_cell_measurement_theta_min      2.146
_cell_volume                     2388.7(12)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12104
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.917
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.44
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.128
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         8356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0740P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5271
_reflns_number_total             8356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0280_suppl_001.cif
_cod_data_source_block           fww165_a
_cod_database_code               8107656
_shelx_estimated_absorpt_t_max   0.916
_shelx_estimated_absorpt_t_min   0.876
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Cd1) = Uanis(O1)
Uanis(C35) = Uanis(C39) = Uanis(C38) = Uanis(N8) = Uanis(C37) = Uanis(C36)
2.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C57(H57A,H57B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C7(H7), C44(H44), C33(H33), C29(H29), C18(H18), C48(H48), C52(H52),
 C42(H42), C28(H28), C31(H31), C9(H9), C41(H41), C45(H45), C47(H47), C46(H46),
 C2(H2), C1(H1), C20(H20), C21(H21), C23(H23), C22(H22), C24(H24), C55(H55),
 C56(H56), C25(H25), C26(H26), C15(H15), C54(H54), C5(H5), C4(H4), C36(H36),
 C37(H37), C14(H14), C39(H39), C12(H12), C13(H13), C38(H38)
;
_shelx_res_checksum              79354
_shelx_hkl_checksum              94123
_olex2_submission_special_instructions 'No special instructions were received'