A novel octa-nuclear 32-membered zirconocene macrocycle based on the aromatic selenite.
Yao, Nian-Tao; Zhang, Ru-Fen; Zhang, Shao-Liang; Li, Qian-Li; Ma, Chun-Lin; Dalton transactions (Cambridge, England : 2003) 46 (2017) 524–528; doi:10.1039/c6dt04061f

data_7041330
_publ_section_title
;
 A novel octa-nuclear 32-membered zirconocene macrocycle based on the
 aromatic selenite.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              524
_journal_page_last               528
_journal_paper_doi               10.1039/c6dt04061f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C176 H144 Cl12 F16 O34 Se16 Zr12'
_chemical_formula_sum            'C176 H144 Cl12 F16 O34 Se16 Zr12'
_chemical_formula_weight         5890.30
_chemical_melting_point          ?
_chemical_name_common            complex1
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d'
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-23 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.363(8)
_cell_length_b                   33.363(8)
_cell_length_c                   39.701(13)
_cell_measurement_reflns_used    7203
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.6345
_cell_measurement_theta_min      2.2545
_cell_volume                     44191(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 'phi and omega scans'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1467
_diffrn_reflns_av_unetI/netI     0.1577
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            89709
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.186
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.396
_exptl_absorpt_correction_T_max  0.5357
_exptl_absorpt_correction_T_min  0.3828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       block
_exptl_crystal_F_000             22752
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.290
_platon_squeeze_details
;
;
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9761
_refine_ls_number_restraints     1711
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0271P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3770
_reflns_number_total             9761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04061f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041330.cif.
;
_cod_original_cell_volume        44192(26)
_cod_database_code               7041330
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.419
_shelx_estimated_absorpt_t_max   0.439
_shelx_res_checksum              63159