Tuning the Inclusion Properties and Solid-State Reactivity of Second Sphere Adducts Using Conformationally Flexible Bidentate Ligands
Guo, Fang; Wang, Xu; Guan, Hong-yu; Yu, Hai-bin; Li, Lei; Chen, Shan-shan; Famulari, Antonino; Martí-Rujas, Javier; Crystal Growth & Design 15 (2015) 2842–; doi:10.1021/acs.cgd.5b00272

data_4513032
_publ_section_title
;
 Tuning the Inclusion Properties and Solid-State Reactivity of Second
 Sphere Adducts Using Conformationally Flexible Bidentate Ligands
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2842
_journal_paper_doi               10.1021/acs.cgd.5b00272
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C36 H41 Cl4 Hg N2 O2.5'
_chemical_formula_weight         884.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.235(3)
_cell_length_b                   9.5300(19)
_cell_length_c                   30.364(6)
_cell_measurement_temperature    100(2)
_cell_volume                     3828.9(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36458
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    4.333
_exptl_absorpt_correction_T_max  0.8458
_exptl_absorpt_correction_T_min  0.5440
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.943
_refine_diff_density_min         -1.998
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          11.250
_refine_ls_shift/su_mean         0.128
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+55.9708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                5720
_reflns_number_total             6630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00272_si_003.cif
_cod_data_source_block           8_EtOH_H2O_final
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513032--4513033.cif.
;
_cod_original_cell_volume        3828.9(13)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C36 H41 Cl4 Hg N2 O2.50'
_cod_database_code               4513032