Pyrazolyl methyls prescribe the electronic properties of iron(II) tetra(pyrazolyl)lutidine chloride complexes.
Morin, Tyler J.; Wanniarachchi, Sarath; Gwengo, Chengeto; Makura, Vitales; Tatlock, Heidi M.; Lindeman, Sergey V.; Bennett, Brian; Long, Gary J.; Grandjean, Fernande; Gardinier, James R.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8024–8034; doi:10.1039/c1dt10712g

data_7702888
_publ_section_title
;
 Pyrazolyl methyls prescribe the electronic properties of iron(II)
 tetra(pyrazolyl)lutidine chloride complexes.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8024
_journal_page_last               8034
_journal_paper_doi               10.1039/c1dt10712g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C31 H41 Cl Fe N9, Cl, 1.75(C O)'
_chemical_formula_sum            'C32.75 H41 Cl2 Fe N9 O1.75'
_chemical_formula_weight         715.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-05-12
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                87.1914(15)
_cell_angle_beta                 80.8572(17)
_cell_angle_gamma                87.1666(17)
_cell_formula_units_Z            4
_cell_length_a                   8.8463(2)
_cell_length_b                   14.8263(3)
_cell_length_c                   27.2431(5)
_cell_measurement_reflns_used    21423
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.4056
_cell_measurement_theta_min      3.3676
_cell_volume                     3520.37(13)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details
;
1 omega -54.00 38.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- 11.5445 -37.0000 30.0000 184

2 omega -19.00 74.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- 11.5445 77.0000 -60.0000 186

3 omega 5.00 32.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- 11.5445 77.0000 30.0000 54

4 omega -15.00 86.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- 11.5445 37.0000 -150.0000 202

5 omega -65.00 12.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- 11.5445 -37.0000 -90.0000 154

6 omega -67.00 45.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- 11.5445 -77.0000 -150.0000 224
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0698572
_diffrn_orient_matrix_UB_12      0.0212518
_diffrn_orient_matrix_UB_13      -0.0050069
_diffrn_orient_matrix_UB_21      -0.0415594
_diffrn_orient_matrix_UB_22      -0.0317251
_diffrn_orient_matrix_UB_23      0.0165388
_diffrn_orient_matrix_UB_31      5.32e-05
_diffrn_orient_matrix_UB_32      0.0289863
_diffrn_orient_matrix_UB_33      0.019951
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            47502
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.47
_diffrn_reflns_theta_min         3.37
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.7165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.620
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         17063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0759P)^2^+0.7291P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                11860
_reflns_number_total             17063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10712g.txt
_cod_data_source_block           4x1pt75MeOH_100K_GARD10M
_cod_original_cell_volume        3520.38(12)
_cod_database_code               7702888