η6-Benzene(tricarbonyl)chromium and Cymantrene Assemblies Supported on an Organostannoxane Platform
Kundu, Subrata; Chandrasekhar, Vadapalli; Crystal Growth & Design 15 (2015) 5437–; doi:10.1021/acs.cgd.5b01064

data_4516458
_publ_section_title
;
 \h6-Benzene(tricarbonyl)chromium and Cymantrene Assemblies Supported on
 an Organostannoxane Platform
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5437
_journal_paper_doi               10.1021/acs.cgd.5b01064
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C36 H48 Cr2 O12 Sn2'
_chemical_formula_sum            'C36 H48 Cr2 O12 Sn2'
_chemical_formula_weight         1014.16
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.680(5)
_cell_angle_beta                 73.644(5)
_cell_angle_gamma                89.977(5)
_cell_formula_units_Z            2
_cell_length_a                   11.415(5)
_cell_length_b                   12.170(5)
_cell_length_c                   15.433(5)
_cell_measurement_reflns_used    3882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.50
_cell_volume                     2057.2(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10017
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016.0
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.469
_refine_diff_density_min         -2.923
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6774
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+75.7919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2050
_reflns_number_gt                5905
_reflns_number_total             6774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b01064_si_002.cif
_cod_data_source_block           complex3
_cod_database_code               4516458