A simple methodology for constructing ferromagnetically coupled Cr(iii) compounds.
Fraser, Hector W. L.; Smythe, Lucy; Dey, Sourav; Nichol, Gary S.; Piligkos, Stergios; Rajaraman, Gopalan; Brechin, Euan K.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8100–8109; doi:10.1039/c8dt01963k

data_7046485
_publ_section_title
;
 A simple methodology for constructing ferromagnetically coupled Cr(iii)
 compounds.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8100
_journal_page_last               8109
_journal_paper_doi               10.1039/c8dt01963k
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H27 Cl2 Cr2 N2 O6, Cl'
_chemical_formula_sum            'C12 H27 Cl3 Cr2 N2 O6'
_chemical_formula_weight         505.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-11-24
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2017-10-12 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.201(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.10996(16)
_cell_length_b                   10.2978(2)
_cell_length_c                   13.8317(3)
_cell_measurement_reflns_used    16411
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.9550
_cell_measurement_theta_min      3.5670
_cell_volume                     985.95(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -40.00  57.00   1.00    1.00    --  -13.24  57.00-120.00   97
  2  \w    -20.00  27.00   1.00    1.00    --  -13.24 -99.00-120.00   47
  3  \w    -83.00  13.00   1.00    1.00    --  -13.24 -57.00  90.00   96
  4  \w    -20.00  27.00   1.00    1.00    --  -13.24 -99.00 -60.00   47
  5  \w    -12.00  85.00   1.00    1.00    --   14.65  57.00  30.00   97
  6  \w    -36.00  59.00   1.00    1.00    --  -13.24  38.00   0.00   95
  7  \w    -83.00  13.00   1.00    1.00    --  -13.24 -57.00-150.00   96
  8  \w    -20.00  55.00   1.00    1.00    --   14.65 -99.00   0.00   75
  9  \w    -20.00  55.00   1.00    1.00    --   14.65 -99.00  90.00   75
 10  \w     11.00  79.00   1.00    1.00    --   14.65-141.00 -23.00   68
 11  \w    -20.00  55.00   1.00    1.00    --   14.65 -99.00-180.00   75
 12  \w     34.00 100.00   1.00    1.00    --   14.65-178.00-120.00   66
 13  \w    -56.00  41.00   1.00    1.00    --   14.65 -57.00  30.00   97
 14  \w      5.00  40.00   1.00    1.00    --   14.65-129.00 148.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0249542000
_diffrn_orient_matrix_UB_12      0.0076275000
_diffrn_orient_matrix_UB_13      -0.0523366000
_diffrn_orient_matrix_UB_21      0.0687479000
_diffrn_orient_matrix_UB_22      -0.0480999000
_diffrn_orient_matrix_UB_23      -0.0047351000
_diffrn_orient_matrix_UB_31      -0.0717459000
_diffrn_orient_matrix_UB_32      -0.0487277000
_diffrn_orient_matrix_UB_33      -0.0034705000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31889
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.252
_diffrn_reflns_theta_min         2.943
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43h (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_recrystallization_method
'The material was recrystallised from acetonitrile by hydrothermal bomb'
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.252
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 2474 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         5981
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+0.2665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.905
_reflns_number_gt                5674
_reflns_number_total             5981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01963k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7046484--7046487.cif.'
_cod_database_code               7046485
_chemical_oxdiff_formula         'C30 H30 N10 O10 Cr Cl Na'
_chemical_oxdiff_usercomment     '@ 120 K L143 SOB'
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C1AA(H1AA,H1AB), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,
 H6B), C7(H7A,H7B), C8(H8A,H8B)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              76725
_shelx_shelxl_version_number     2016/6
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id 'L143 SOB'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.360
_oxdiff_exptl_absorpt_empirical_full_min 0.806