Crystal structure of cyclo[diaqua-bis(μ2-3′,5-dicarboxy-[1,1′-biphenyl]-3,4′-dicarboxylato-κ4 O,O′:O′′,O′′′)-bis(4,4′-bis(pyrid-4-yl)biphenyl-K1 N)dicadmium(II)], C76H52Cd2N4O18
Li, Peng-Jiang; Chen, Shi-Jun; Yu, Zhi-Bin; Li, Shi-Hui; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1113–1114; doi:10.1515/ncrs-2020-0192

data_8105393
_publ_section_title
;
 Crystal structure of
 cyclo[diaqua-bis(\m2-3&#x2032;,5-dicarboxy-[1,1&#x2032;-biphenyl]-3,4&#x2032;-dicarboxylato-\k4
 O,O&#x2032;:O&#x2032;&#x2032;,O&#x2032;&#x2032;&#x2032;)-bis(4,4&#x2032;-bis(pyrid-4-yl)biphenyl-K1
 N)dicadmium(II)], C76H52Cd2N4O18
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1113
_journal_page_last               1114
_journal_paper_doi               10.1515/ncrs-2020-0192
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C76 H52 Cd2 N4 O18'
_chemical_formula_sum            'C76 H52 Cd2 N4 O18'
_chemical_formula_weight         1534.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                99.328(4)
_cell_angle_beta                 100.580(4)
_cell_angle_gamma                95.281(4)
_cell_formula_units_Z            1
_cell_length_a                   8.5834(4)
_cell_length_b                   10.7034(5)
_cell_length_c                   17.6105(8)
_cell_measurement_reflns_used    4937
_cell_measurement_temperature    292.30(10)
_cell_measurement_theta_max      25.8160
_cell_measurement_theta_min      3.6040
_cell_volume                     1556.95(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.30(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14246
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         5712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Flack x determined using 1462 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Crystallogr. B69 (2013) 249-259).
;
_cod_data_source_file            suppl_ncrs-2020-0192_suppl.cif
_cod_data_source_block           44
_cod_original_cell_volume        1556.94(13)
_cod_database_code               8105393
_chemical_oxdiff_formula         'c h n o cd'