[In Process Citation].
Rinck, Julia; Lan, Yanhua; Anson, Christopher E.; Powell, Annie K.; Inorganic chemistry 54 (2015) 3107–3117; doi:10.1021/ic502930p

data_4342664
_publ_section_title
;
 [In Process Citation].
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3107
_journal_page_last               3117
_journal_paper_doi               10.1021/ic502930p
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'(C36 H72 Cr2 N4 O20 Tm2), 1.5(C2 H3 N), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C39.5 H77.5 Cl Cr2 N5.5 O20 Tm2'
_chemical_formula_weight         1426.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.002(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0511(7)
_cell_length_b                   10.9817(9)
_cell_length_c                   24.5425(15)
_cell_measurement_reflns_used    7999
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.49
_cell_volume                     2978.0(4)
_computing_cell_refinement       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_collection       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_reduction        'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector'
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19396
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    3.418
_exptl_absorpt_correction_T_max  0.312
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.045
_refine_diff_density_min         -1.558
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5664
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0978P)^2^+0.7326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                5121
_reflns_number_total             5664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502930p_si_002.cif
_cod_data_source_block           jr618nn
_cod_depositor_comments
'Adding full bibliography for 4342656--4342666.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4342664