Synthesis and characterization of bis(imino)pyridine complexes of divalent Mg and Zn.
Myers, Thomas W.; Sherbow, Tobias J.; Fettinger, James C.; Berben, Louise A.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5989–5998; doi:10.1039/c5dt01541c

data_7035603
_publ_section_title
;
 Synthesis and characterization of bis(imino)pyridine complexes of
 divalent Mg and Zn.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5989
_journal_page_last               5998
_journal_paper_doi               10.1039/c5dt01541c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C41 H59 Mg N3 O2'
_chemical_formula_sum            'C41 H59 Mg N3 O2'
_chemical_formula_weight         650.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-15 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   32.0684(10)
_cell_length_b                   34.4149(11)
_cell_length_c                   17.4423(6)
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      72.33
_cell_measurement_theta_min      2.57
_cell_volume                     19249.9(11)
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_collection       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
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_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
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_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25008
_diffrn_reflns_point_group_measured_fraction_full 0.981
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.239
_diffrn_reflns_theta_min         4.815
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/3 (Sheldrick, 2014)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_description       Block
_exptl_crystal_F_000             5664
_exptl_crystal_size_max          0.524
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.282
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
; 
 Flack x determined using 3982 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.001(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8629
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0798P)^2^+8.1852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                8493
_reflns_number_total             8629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01541c1.cif
_cod_data_source_block           TWM132FFMI_SQ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035598--7035603.cif.
;
_cod_database_code               7035603
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.766
_shelx_estimated_absorpt_t_max   0.863
_shelx_res_checksum              48117
_shelx_fab_checksum              37556