The effect of remote substitution on the formation of preferential isomers of cobalt(iii)-tetrazolate complexes by microwave assisted cycloaddition
Saha, Manideepa; Nasani, Rajendar; Das, Mriganka; Mobin, Shaikh M.; Pathak, Biswarup; Mukhopadhyay, Suman; Inorg. Chem. Front. 1 (2014) 599–; doi:10.1039/C4QI00089G

data_4348251
_publ_section_title
;
 The effect of remote substitution on the formation of preferential
 isomers of cobalt(iii)-tetrazolate complexes by microwave assisted
 cycloaddition
;
_journal_issue                   8
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              599
_journal_paper_doi               10.1039/C4QI00089G
_journal_volume                  1
_journal_year                    2014
_chemical_formula_moiety         '3(C18 H24 Br2 Co N12), 2(Cl O4), Cl O3'
_chemical_formula_sum            'C54 H72 Br6 Cl3 Co3 N36 O11'
_chemical_formula_weight         2164.02
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_Int_Tables_number      165
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-04-02
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.545(3)
_cell_length_b                   12.545(3)
_cell_length_c                   32.893(16)
_cell_measurement_temperature    293(2)
_cell_volume                     4483(3)
_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
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_computing_structure_solution
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9834
_diffrn_measured_fraction_theta_max 0.9834
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1818
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33225
_diffrn_reflns_theta_full        29.8114
_diffrn_reflns_theta_max         29.81
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    3.381
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.6030
_exptl_crystal_description       block
_exptl_crystal_F_000             2156.4258
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.5757
_refine_diff_density_min         -0.6575
_refine_diff_density_rms         0.1400
_refine_ls_d_res_high            1.0002
_refine_ls_d_res_low             10.8641
_refine_ls_goodness_of_fit_ref   1.0840
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    17
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0840
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1959P)^2^+5.2213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2283
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              -32
_reflns_number_gt                4083
_reflns_number_total             4083
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c4qi00089g2.cif
_cod_data_source_block           6
_cod_database_code               4348251
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C1(H1e,H1f), N1(H1c,H1d)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C6(H6), C9(H9)
;