Aluminium, zinc, gallium, and cadmium complexes supported by a monoanionic [N2P2] ligand
Minasian, Stefan G.; Arnold, John; Dalton Transactions  (2009) 106–110; doi:10.1039/b815854a

data_7000173
_publ_section_title
;
 Aluminium, zinc, gallium, and cadmium complexes supported by a
 monoanionic [N2P2] ligand
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              106
_journal_page_last               110
_journal_paper_doi               10.1039/b815854a
_journal_year                    2009
_chemical_formula_moiety         'C22 H51 Cd Cl N2 P2 Si'
_chemical_formula_sum            'C22 H51 Cd Cl N2 P2 Si'
_chemical_formula_weight         581.53
_chemical_name_systematic
;
?
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_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.375(8)
_cell_length_b                   16.608(6)
_cell_length_c                   15.136(5)
_cell_measurement_reflns_used    17428
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      32.95
_cell_measurement_theta_min      3.50
_cell_volume                     5876(4)
_computing_cell_refinement       'Bruker SAINT v7.07'
_computing_data_reduction        'Bruker SAINT v7.07'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Beamline 11.3.1 ALS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            79744
_diffrn_reflns_theta_full        34.02
_diffrn_reflns_theta_max         34.02
_diffrn_reflns_theta_min         3.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.832113
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.255(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         17336
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                16147
_reflns_number_total             17336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815854a.txt
_cod_data_source_block           freds
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        5876(3)
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7000173