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_7702883
_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_absolute_configuration ad
_chemical_formula_moiety         'C19 H17 Cl Fe N9, Cl, 2(C H4 O)'
_chemical_formula_sum            'C21 H25 Cl2 Fe N9 O2'
_chemical_formula_weight         562.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-06-01
_audit_creation_method
;
Olex2 1.1-beta
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8184(2)
_cell_length_b                   11.02252(16)
_cell_length_c                   18.9571(2)
_cell_measurement_reflns_used    5134
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.5954
_cell_measurement_theta_min      4.6613
_cell_volume                     2469.51(6)
_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 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
1 omega -64.00 37.00 1.0000 7.4900
omega____ theta____ kappa____ phi______ frames
- -40.7737 77.0000 -90.0000 101

2 omega -105.00 -64.00 1.0000 7.4900
omega____ theta____ kappa____ phi______ frames
- -40.7737 -141.0000 -102.0000 41

3 omega -115.00 -90.00 1.0000 7.4900
omega____ theta____ kappa____ phi______ frames
- -40.7737 -141.0000 44.0000 25

4 omega 73.00 133.00 1.0000 47.1800
omega____ theta____ kappa____ phi______ frames
- 100.5756 46.0000 -117.0000 60

5 omega 110.00 159.00 1.0000 47.1800
omega____ theta____ kappa____ phi______ frames
- 100.5756 125.0000 -90.0000 49

6 omega 26.00 76.00 1.0000 47.1800
omega____ theta____ kappa____ phi______ frames
- 100.5756 -45.0000 -90.0000 50

7 omega 16.00 113.00 1.0000 47.1800
omega____ theta____ kappa____ phi______ frames
- 100.5756 0.0000 30.0000 97

8 omega 7.00 119.00 1.0000 7.4900
omega____ theta____ kappa____ phi______ frames
- 40.7737 77.0000 150.0000 112

9 omega 7.00 119.00 1.0000 7.4900
omega____ theta____ kappa____ phi______ frames
- 40.7737 77.0000 0.0000 112

10 omega 94.00 176.00 1.0000 47.1800
omega____ theta____ kappa____ phi______ frames
- 100.5756 125.0000 150.0000 82

11 omega 26.00 77.00 1.0000 47.1800
omega____ theta____ kappa____ phi______ frames
- 100.5756 -45.0000 150.0000 51

12 omega 26.00 77.00 1.0000 47.1800
omega____ theta____ kappa____ phi______ frames
- 100.5756 -45.0000 30.0000 51

13 omega 73.00 175.00 1.0000 47.1800
omega____ theta____ kappa____ phi______ frames
- 100.5756 45.0000 60.0000 102

14 omega 23.00 56.00 1.0000 7.4900
omega____ theta____ kappa____ phi______ frames
- 40.7737 -125.0000 150.0000 33

15 omega 8.00 118.00 1.0000 7.4900
omega____ theta____ kappa____ phi______ frames
- 40.7737 74.0000 -97.0000 110
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0719818000
_diffrn_orient_matrix_UB_12      0.1096026000
_diffrn_orient_matrix_UB_13      -0.0230891000
_diffrn_orient_matrix_UB_21      -0.0161101000
_diffrn_orient_matrix_UB_22      -0.0364176000
_diffrn_orient_matrix_UB_23      -0.0778104000
_diffrn_orient_matrix_UB_31      -0.1074462000
_diffrn_orient_matrix_UB_32      0.0787906000
_diffrn_orient_matrix_UB_33      -0.0038304000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7450
_diffrn_reflns_theta_full        70.73
_diffrn_reflns_theta_max         70.73
_diffrn_reflns_theta_min         4.67
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.216
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.2109
_exptl_crystal_size_mid          0.0441
_exptl_crystal_size_min          0.0262
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2296
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.2240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                2220
_reflns_number_total             2296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10712g.txt
_cod_data_source_block           1x2MeOH_GARD10Q
_cod_database_code               7702883
_chemical_oxdiff_formula         'C19 H17 N9 Fe Cl2 O'
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99