Metallointercalators: structure of <i>rac</i>-bis(ethylenediamine)(9,10-phenanthrenequinone diimine)rhodium(III) tribromide trihydrate
Schaefer, W. P.; Krotz, A. H.; Kuo, L. Y.; Shields, T. P.; Barton, J. K.; Acta Crystallographica Section C 48 (1992) 2071–2073; doi:10.1107/S0108270192006917

data_2000490
_publ_section_title
;
 Metallointercalators: structure of
 <i>rac</i>-bis(ethylenediamine)(9,10-phenanthrenequinone
 diimine)rhodium(III) tribromide trihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2071
_journal_page_last               2073
_journal_paper_doi               10.1107/S0108270192006917
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C18 H26 Br3 N6 Rh1,3(H2 O1)'
_chemical_formula_sum            'C18 H32 Br3 N6 O3 Rh'
_chemical_formula_weight         723.11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 103.59(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.975(7)
_cell_length_b                   8.377(3)
_cell_length_c                   16.234(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      8.4
_cell_measurement_theta_min      3.1
_cell_volume                     2640.4(17)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  '0.080 for 1511 duplicates'
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5284
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        'within counting statistics'
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.16
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Orange-red
_exptl_crystal_density_diffrn    1.82
_exptl_crystal_description       Lath
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.44
_refine_diff_density_min         -1.64
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2451
_refine_ls_R_factor_obs
; 0.116 for 2059 reflections with F~o~^2^>0, 0.052 for 1077
reflections with F~o~^2^>3\s(F~o~)^2^
;
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         '0.015  '
_reflns_number_observed          2451
_reflns_number_total             2451
_cod_data_source_file            hh1011.cif
_cod_data_source_block           hh1011a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-19

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~^2^)]' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2640(2)
_cod_original_formula_sum        'C18 H32 Br3 N6 O3 Rh1'
_cod_database_code               2000490