Donor-Acceptor-Stabilized Germanium Analogues of Acid Chloride, Ester, and Acyl Pyrrole Compounds: Synthesis and Reactivity
Sharma, Mahendra Kumar; Sinhababu, Soumen; Mahawar, Pritam; Mukherjee, Goutam; Pandey, Bhawana; Rajaraman, Gopalan; Selvarajan, Nagendran; Chemical Science  (2019) –; doi:10.1039/C8SC05380D

data_1550612
_publ_section_title
;
 Donor-Acceptor-Stabilized Germanium Analogues of Acid Chloride, Ester,
 and Acyl Pyrrole Compounds: Synthesis and Reactivity
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC05380D
_journal_year                    2019
_chemical_formula_moiety         'C37 H32 B F15 Ge N2 O2'
_chemical_formula_sum            'C37 H32 B F15 Ge N2 O2'
_chemical_formula_weight         905.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-22 deposited with the CCDC.    2019-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.277(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.415(3)
_cell_length_b                   38.762(14)
_cell_length_c                   17.556(6)
_cell_measurement_reflns_used    918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.28
_cell_measurement_theta_min      2.57
_cell_volume                     7721(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1875
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            253267
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_min         1.961
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       block
_exptl_crystal_F_000             3648.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1059
_refine_ls_number_reflns         19194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0384P)^2^+3.8265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12820
_reflns_number_total             19194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc05380d2.cif
_cod_data_source_block           Compound_20__msh102_0m_a
_cod_original_cell_volume        7722(4)
_cod_database_code               1550612
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              2027