The <i>Z</i>' = 12 superstructure of Λ-cobalt(III) sepulchrate trinitrate governed by C—H···O hydrogen bonds
Dey, Somnath; Schönleber, Andreas; Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander; Larsen, Finn Krebs; Acta Crystallographica Section B 72 (2016) 372–380; doi:10.1107/S2052520616005503

data_2107629
_publ_section_title
;
 The <i>Z</i>' = 12 superstructure of \L-cobalt(III) sepulchrate
 trinitrate governed by C---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds
;
_journal_coeditor_code           DK5043
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              372
_journal_page_last               380
_journal_paper_doi               10.1107/S2052520616005503
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'C12 H30 Co N11 O9'
_chemical_formula_weight         531.4
_chemical_name_systematic        ' ?'
_space_group_IT_number           4
_space_group_ssg_name            C21(\a\b0)0
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb (-1/2*x+z,1/2*x,y)'
_symmetry_space_group_name_H-M   'P 1 21 1 (c,2*a+c,b)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                89.9943(3)
_cell_formula_units_Z            4
_cell_length_a                   8.42830(10)
_cell_length_b                   14.59840(10)
_cell_length_c                   15.70570(10)
_cell_measurement_reflns_used    17223
_cell_measurement_temperature    95
_cell_measurement_theta_max      25.08646
_cell_measurement_theta_min      1.88011
_cell_modulation_dimension       1
_cell_volume                     1932.42(3)
_diffrn_ambient_temperature      95
_diffrn_measured_fraction_theta_full 0.5
_diffrn_measured_fraction_theta_max 0.48
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  MARCCD
_diffrn_measurement_method       \f\w
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.50917
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            86748
_diffrn_reflns_theta_full        17.12
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            'translucent light orange'
_exptl_crystal_density_diffrn    1.8264
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.60
_refine_ls_abs_structure_details
'  13424 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.11
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    247
_refine_ls_number_parameters     865
_refine_ls_number_reflns         59443
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.0036
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                19292
_reflns_number_total             59443
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5043sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_formula_sum        'C12 H30 Co1 N11 O9'
_cod_database_code               2107629
_jana_cell_commen_supercell_matrix_1_1 6
_jana_cell_commen_supercell_matrix_1_2 0
_jana_cell_commen_supercell_matrix_1_3 0
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 1
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 0
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 1
_jana_cell_commen_t_section_1    0
_cod_database_fobs_code 2107629