Amidinatogermylene Complexes of Copper, Silver, and Gold
Álvarez-Rodríguez, Lucía; Cabeza, Javier A.; García-Álvarez, Pablo; Polo, Diego; Organometallics 34 (2015) 5479–; doi:10.1021/acs.organomet.5b00828

data_4088056
_publ_section_title
;
 Amidinatogermylene Complexes of Copper, Silver, and Gold
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5479
_journal_paper_doi               10.1021/acs.organomet.5b00828
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C15 H25 Cl N2'
_chemical_formula_sum            'C15 H25 Cl N2'
_chemical_formula_weight         268.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 111.803(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5679(3)
_cell_length_b                   10.9211(2)
_cell_length_c                   9.1349(3)
_cell_measurement_reflns_used    2213
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      69.2000
_cell_measurement_theta_min      5.2050
_cell_volume                     793.62(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'X-SEED (Barbour, 1999)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3766
_diffrn_reflns_point_group_measured_fraction_full 0.739
_diffrn_reflns_point_group_measured_fraction_max 0.724
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         69.492
_diffrn_reflns_theta_min         5.215
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       fragment
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.1396
_exptl_crystal_size_mid          0.1160
_exptl_crystal_size_min          0.0232
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 558 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2158
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+0.1087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.399
_reflns_Friedel_fraction_full    0.453
_reflns_Friedel_fraction_max     0.438
_reflns_number_gt                1979
_reflns_number_total             2158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00828_si_002.cif
_cod_data_source_block           15069_lu301
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4088056
_shelxl_version_number           2014-3
_shelx_res_checksum              94207
_shelx_hkl_checksum              56989