Spheroid Metallacycles and Metallocavitands with Calixarene- and/or Cleft-Shaped Receptors on the Surface.
Shankar, Bhaskaran; Marimuthu, Rajendiran; Deval Sathiyashivan, Shankar; Sathiyendiran, Malaichamy; Inorganic chemistry 55 (2016) 4537–4544; doi:10.1021/acs.inorgchem.6b00371

data_4347592
_publ_section_title
;
 Spheroid Metallacycles and Metallocavitands with Calixarene- and/or
 Cleft-Shaped Receptors on the Surface.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4537
_journal_page_last               4544
_journal_paper_doi               10.1021/acs.inorgchem.6b00371
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C138 H84 N24 O18 Re6, 2(C3 H6 O)'
_chemical_formula_sum            'C144 H96 N24 O20 Re6'
_chemical_formula_weight         3599.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 120.171(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3674(12)
_cell_length_b                   27.1222(19)
_cell_length_c                   34.577(3)
_cell_measurement_reflns_used    3441
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.3890
_cell_measurement_theta_min      3.3540
_cell_volume                     13270(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_unetI/netI     0.2048
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            55988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         2.957
_exptl_absorpt_coefficient_mu    11.046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       plate
_exptl_crystal_F_000             6952
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
;
_refine_diff_density_max         6.347
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         23421
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.2130
_refine_ls_R_factor_gt           0.1145
_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^)+(0.1807P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2697
_refine_ls_wR_factor_ref         0.3655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8364
_reflns_number_total             23421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00371_si_002.cif
_cod_data_source_block           Complex1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347592
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.169
_shelx_estimated_absorpt_t_max   0.216
_shelx_res_checksum              83598
_shelx_hkl_checksum              36680