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_7702884
_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         '2(C9.5 H8.5 Cl0.5 Fe0.5 N4.5), Cl, C H4 O'
_chemical_formula_sum            'C20 H21 Cl2 Fe N9 O'
_chemical_formula_weight         530.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.641(4)
_cell_length_b                   22.294(4)
_cell_length_c                   9.5986(19)
_cell_measurement_reflns_used    13123
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.3886
_cell_measurement_theta_min      3.3189
_cell_volume                     4631.0(15)
_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 0.990
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details
;
1 omega 24.00 52.00 1.0000 19.0100
omega____ theta____ kappa____ phi______ frames
- 11.5134 -96.0000 78.0000 28

2 omega -67.00 47.00 1.0000 19.0100
omega____ theta____ kappa____ phi______ frames
- 11.5134 0.0000 120.0000 114

3 omega -90.00 -43.00 1.0000 19.0100
omega____ theta____ kappa____ phi______ frames
- -11.6697 -77.0000 -180.0000 47

4 omega -28.00 64.00 1.0000 19.0100
omega____ theta____ kappa____ phi______ frames
- -11.6697 37.0000 -60.0000 92
;
_diffrn_measurement_device_type  'SuperNova, Dual, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0388231
_diffrn_orient_matrix_UB_12      -0.0179246
_diffrn_orient_matrix_UB_13      0.0208949
_diffrn_orient_matrix_UB_21      0.0040469
_diffrn_orient_matrix_UB_22      0.0230798
_diffrn_orient_matrix_UB_23      0.0224912
_diffrn_orient_matrix_UB_31      -0.0627366
_diffrn_orient_matrix_UB_32      0.0125824
_diffrn_orient_matrix_UB_33      -0.011486
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16592
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.45
_diffrn_reflns_theta_min         3.37
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.85412
_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    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3038
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+3.5110P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                2641
_reflns_number_total             3038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10712g.txt
_cod_data_source_block           1xMeOH_GARD10PC
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7702884