#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:12:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179780 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/76/7007627.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7007627
loop_
_publ_author_name
'El-Kadri, Oussama M'
'Heeg, Mary Jane'
'Winter, Charles H.'
_publ_section_title
;
 Synthesis, structural characterization, and properties of
 chromium(III) complexes containing amidinato ligands and
 eta2-pyrazolato, eta(2)-1,2,4-triazolato, or eta1-tetrazolato ligands.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4506
_journal_page_last               4513
_journal_paper_doi               10.1039/b607903b
_journal_year                    2006
_chemical_formula_sum            'C24 H48 Cr N7'
_chemical_formula_weight         486.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 96.556(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4119(11)
_cell_length_b                   16.3633(16)
_cell_length_c                   15.2947(15)
_cell_measurement_reflns_used    909
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.7
_cell_volume                     2837.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker P4/CCD'
_diffrn_measurement_method       'SMART CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7311
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.8828
_exptl_absorpt_correction_T_min  0.8480
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboids
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0593P)²+1.0398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                2942
_reflns_number_total             3231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607903b.txt
_cod_data_source_block           crme_(3)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7007627
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.5000 0.266360(15) 0.7500 0.02773(10) Uani 1 2 d S . .
N1 N 0.52952(10) 0.38616(6) 0.79193(8) 0.0375(2) Uani 1 1 d . . .
N2 N 0.5000 0.51494(11) 0.7500 0.0548(5) Uani 1 2 d S . .
C1 C 0.54551(14) 0.46392(9) 0.81380(11) 0.0458(3) Uani 1 1 d . . .
C2 C 0.6081(2) 0.49007(13) 0.90039(13) 0.0702(5) Uani 1 1 d . . .
H2A H 0.6104 0.4449 0.9416 0.084 Uiso 1 1 calc R . .
H2B H 0.5665 0.5357 0.9230 0.084 Uiso 1 1 calc R . .
H2C H 0.6879 0.5065 0.8928 0.084 Uiso 1 1 calc R . .
N3 N 0.32612(10) 0.25354(7) 0.76809(8) 0.0333(2) Uani 1 1 d . . .
N4 N 0.40935(10) 0.18658(6) 0.66858(7) 0.0346(2) Uani 1 1 d . . .
C3 C 0.30740(11) 0.20452(8) 0.69892(8) 0.0332(3) Uani 1 1 d . . .
C4 C 0.18819(13) 0.17332(10) 0.65979(10) 0.0464(3) Uani 1 1 d . . .
H4A H 0.1683 0.1246 0.6911 0.056 Uiso 1 1 calc R . .
H4B H 0.1908 0.1603 0.5982 0.056 Uiso 1 1 calc R . .
H4C H 0.1290 0.2151 0.6650 0.056 Uiso 1 1 calc R . .
C5 C 0.23590(12) 0.29528(10) 0.81397(10) 0.0420(3) Uani 1 1 d . . .
C6 C 0.14925(15) 0.23463(12) 0.84919(12) 0.0558(4) Uani 1 1 d . . .
H6A H 0.1002 0.2101 0.8002 0.067 Uiso 1 1 calc R . .
H6B H 0.0998 0.2634 0.8866 0.067 Uiso 1 1 calc R . .
H6C H 0.1932 0.1922 0.8830 0.067 Uiso 1 1 calc R . .
C7 C 0.30108(14) 0.33880(12) 0.89348(11) 0.0573(4) Uani 1 1 d . . .
H7A H 0.3482 0.2995 0.9297 0.069 Uiso 1 1 calc R . .
H7B H 0.2443 0.3639 0.9278 0.069 Uiso 1 1 calc R . .
H7C H 0.3521 0.3806 0.8735 0.069 Uiso 1 1 calc R . .
C8 C 0.16929(15) 0.35938(11) 0.75468(12) 0.0561(4) Uani 1 1 d . . .
H8A H 0.2251 0.3977 0.7344 0.067 Uiso 1 1 calc R . .
H8B H 0.1147 0.3885 0.7877 0.067 Uiso 1 1 calc R . .
H8C H 0.1259 0.3326 0.7045 0.067 Uiso 1 1 calc R . .
C9 C 0.42933(13) 0.12728(8) 0.59919(9) 0.0399(3) Uani 1 1 d . . .
C10 C 0.56133(16) 0.11217(13) 0.60573(13) 0.0647(5) Uani 1 1 d . . .
H10A H 0.6017 0.1633 0.5979 0.078 Uiso 1 1 calc R . .
H10B H 0.5781 0.0739 0.5603 0.078 Uiso 1 1 calc R . .
H10C H 0.5884 0.0896 0.6631 0.078 Uiso 1 1 calc R . .
C11 C 0.38978(18) 0.16163(13) 0.50796(10) 0.0600(4) Uani 1 1 d . . .
H11A H 0.3049 0.1693 0.5012 0.072 Uiso 1 1 calc R . .
H11B H 0.4110 0.1237 0.4636 0.072 Uiso 1 1 calc R . .
H11C H 0.4283 0.2137 0.5010 0.072 Uiso 1 1 calc R . .
C12 C 0.3697(2) 0.04521(10) 0.61210(13) 0.0676(5) Uani 1 1 d . . .
H12A H 0.3860 0.0285 0.6731 0.081 Uiso 1 1 calc R . .
H12B H 0.4001 0.0044 0.5745 0.081 Uiso 1 1 calc R . .
H12C H 0.2852 0.0506 0.5968 0.081 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cr1 N4 98.88(7) . 2_656 ?
N4 Cr1 N3 65.05(4) . . ?
N4 Cr1 N3 106.77(4) 2_656 . ?
N4 Cr1 N3 106.77(4) . 2_656 ?
N4 Cr1 N3 65.05(4) 2_656 2_656 ?
N3 Cr1 N3 168.23(6) . 2_656 ?
N4 Cr1 N1 111.60(4) . 2_656 ?
N4 Cr1 N1 149.17(5) 2_656 2_656 ?
N3 Cr1 N1 90.74(4) . 2_656 ?
N3 Cr1 N1 100.40(4) 2_656 2_656 ?
N4 Cr1 N1 149.17(5) . . ?
N4 Cr1 N1 111.60(4) 2_656 . ?
N3 Cr1 N1 100.40(4) . . ?
N3 Cr1 N1 90.74(4) 2_656 . ?
N1 Cr1 N1 38.76(6) 2_656 . ?
C1 N1 N1 105.89(9) . 2_656 ?
C1 N1 Cr1 176.49(11) . . ?
N1 N1 Cr1 70.62(3) 2_656 . ?
C1 N2 C1 103.12(17) 2_656 . ?
N1 C1 N2 112.55(13) . . ?
N1 C1 C2 122.53(15) . . ?
N2 C1 C2 124.91(15) . . ?
C3 N3 C5 126.95(11) . . ?
C3 N3 Cr1 91.41(8) . . ?
C5 N3 Cr1 139.12(9) . . ?
C3 N4 C9 127.44(11) . . ?
C3 N4 Cr1 92.82(8) . . ?
C9 N4 Cr1 139.74(9) . . ?
N3 C3 N4 110.09(11) . . ?
N3 C3 C4 125.20(12) . . ?
N4 C3 C4 124.72(12) . . ?
N3 C3 Cr1 56.07(7) . . ?
N4 C3 Cr1 54.46(6) . . ?
C4 C3 Cr1 173.86(10) . . ?
N3 C5 C7 106.93(11) . . ?
N3 C5 C8 111.17(12) . . ?
C7 C5 C8 108.42(14) . . ?
N3 C5 C6 112.21(13) . . ?
C7 C5 C6 107.20(13) . . ?
C8 C5 C6 110.69(13) . . ?
N4 C9 C10 107.06(11) . . ?
N4 C9 C11 111.24(12) . . ?
C10 C9 C11 107.96(14) . . ?
N4 C9 C12 112.18(12) . . ?
C10 C9 C12 107.52(15) . . ?
C11 C9 C12 110.65(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N4 2.0077(11) . ?
Cr1 N4 2.0077(11) 2_656 ?
Cr1 N3 2.0453(11) . ?
Cr1 N3 2.0453(11) 2_656 ?
Cr1 N1 2.0781(11) 2_656 ?
Cr1 N1 2.0781(11) . ?
N1 C1 1.3229(18) . ?
N1 N1 1.379(2) 2_656 ?
N2 C1 1.343(2) 2_656 ?
N2 C1 1.3428(19) . ?
C1 C2 1.494(2) . ?
N3 C3 1.3254(17) . ?
N3 C5 1.4778(17) . ?
N4 C3 1.3337(16) . ?
N4 C9 1.4748(16) . ?
C3 C4 1.5111(18) . ?
C5 C7 1.527(2) . ?
C5 C8 1.531(2) . ?
C5 C6 1.541(2) . ?
C9 C10 1.518(2) . ?
C9 C11 1.524(2) . ?
C9 C12 1.528(2) . ?
