A peroxochromium complex, TpiPr2Cr(O2)2, obtained by oxidative dehydrative condensation between a dihydroxochromium complex and H2O2 [TpiPr2 = hydrotris(3,5-diisopropylpyrazolyl)borato]Electronic supplementary information (ESI) available: Atomic numbering schemes. See http://www.rsc.org/suppdata/dt/b3/b309762e/
Sugawara, Ken-ichiro; Hikichi, Shiro; Akita, Munetaka; Dalton Transactions  (2003) 4346–; doi:10.1039/b309762e

data_7013535
_publ_section_title
;
 A peroxochromium complex, TpiPr2Cr(O2)2, obtained by oxidative
 dehydrative condensation between a dihydroxochromium complex and H2O2
 [TpiPr2 = hydrotris(3,5-diisopropylpyrazolyl)borato]Electronic
 supplementary information (ESI) available: Atomic numbering schemes.
 See http://www.rsc.org/suppdata/dt/b3/b309762e/
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4346
_journal_paper_doi               10.1039/b309762e
_journal_year                    2003
_chemical_formula_moiety         'C74 H144 B2 Cr6 N12 O16 '
_chemical_formula_sum            'C74 H144 B2 Cr6 N12 O16'
_chemical_formula_weight         1791.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.783(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7618(4)
_cell_length_b                   16.9666(3)
_cell_length_c                   24.6837(4)
_cell_measurement_reflns_used    23173
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.5
_cell_volume                     4784.0(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS86
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29001
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.83
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     458
_refine_ls_number_reflns         4254
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          -0.0590
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2583
_reflns_number_gt                4254
_reflns_number_total             10442
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b309762e.txt
_cod_data_source_block           compound_9
_cod_depositor_comments
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The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
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_cod_original_formula_sum        'C74 H144 B2 Cr6 N12 O16 '
_cod_database_code               7013535