Bridged aminotroponiminate complexes of gallium and indium
Bürgstein, Markus R.; Euringer, Nadine P.; Roesky, Peter W.; Journal of the Chemical Society, Dalton Transactions  (2000) 1045–; doi:10.1039/a909773b

data_7009291
_publ_section_title
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 Bridged aminotroponiminate complexes of gallium and indium
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1045
_journal_paper_doi               10.1039/a909773b
_journal_year                    2000
_chemical_formula_sum            'C23 H30 Cl In N4'
_chemical_formula_weight         512.78
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.789(3)
_cell_length_b                   19.287(3)
_cell_length_c                   11.885(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      15
_cell_volume                     2225.9(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'STOE- STADI 4'
_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  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5531
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.02
_diffrn_standards_interval_count 2
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.199
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             1048
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.118
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_obs          0.0323
_refine_ls_shift/esd_max         -0.098
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+1.2366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0836
_refine_ls_wR_factor_obs         0.0732
_reflns_number_observed          2423
_reflns_number_total             2893
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909773b.txt
_cod_data_source_block           mb6b
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+1.2366P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+1.2366P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2225.9(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7009291