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_4516460
_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         'C17 H22 Cr O7 Sn2'
_chemical_formula_sum            'C17 H22 Cr O7 Sn2'
_chemical_formula_weight         627.73
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 110.942(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.317(7)
_cell_length_b                   10.150(4)
_cell_length_c                   25.277(13)
_cell_measurement_reflns_used    3355
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.33
_cell_volume                     4389(3)
_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 0.952
_diffrn_measured_fraction_theta_max 0.952
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_sigmaI/netI    0.0944
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8058
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    2.777
_exptl_absorpt_correction_T_max  0.7687
_exptl_absorpt_correction_T_min  0.7687
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.857
_refine_diff_density_min         -1.524
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1016P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                2603
_reflns_number_total             3891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b01064_si_002.cif
_cod_data_source_block           complex5
_cod_original_sg_symbol_H-M      '     I 2/a'
_cod_database_code               4516460