Co-ordinative properties of a tripodal trisamide ligand with a capped octahedral preference.
Saad, Fawaz A.; Knight, James C.; Kariuki, Benson M.; Amoroso, Angelo J.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14826–14835; doi:10.1039/c3dt51791h

data_7023688
_publ_section_title
;
 Co-ordinative properties of a tripodal trisamide ligand with a capped
 octahedral preference.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14826
_journal_page_last               14835
_journal_paper_doi               10.1039/c3dt51791h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C36 H49.50 Br Cl Mn N8.50 O7'
_chemical_formula_sum            'C36 H49.5 Br Cl Mn N8.5 O7'
_chemical_formula_weight         883.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 116.9550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8160(2)
_cell_length_b                   40.8620(8)
_cell_length_c                   11.1620(2)
_cell_measurement_reflns_used    5845
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.95
_cell_volume                     4397.27(15)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'cOLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXs-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14579
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.8263
_exptl_absorpt_correction_T_min  0.7334
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            creamy
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         8298
_refine_ls_number_restraints     248
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0678P)^2^+10.2360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                5845
_reflns_number_total             8298
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt51791h.txt
_cod_data_source_block           aja0901
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4397.27(14)
_cod_original_sg_symbol_H-M      P21/m
_cod_original_formula_sum        'C36 H49.50 Br Cl Mn N8.50 O7'
_cod_database_code               7023688