Crystal structure of hexakis(urea-κ<i>O</i>)chromium(III) dichromate bromide monohydrate from synchrotron X-ray data
Moon, Dohyun; Tanaka, Shinnosuke; Akitsu, Takashiro; Choi, Jong-Ha; Acta Crystallographica Section E 71 (2015) 1336–1339; doi:10.1107/S2056989015019258

data_2241242
_publ_section_title
;
 Crystal structure of hexakis(urea-\k<i>O</i>)chromium(III) dichromate
 bromide monohydrate from synchrotron X-ray data
;
_journal_coeditor_code           WM5225
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1336
_journal_page_last               1339
_journal_paper_doi               10.1107/S2056989015019258
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cr (C1 H4 N2 O1)6] (Cr2 O7) Br, H2 O'
_chemical_formula_moiety         'Cr C6 H24 N12 O6 3+, Cr2 O7 2-, Br -, H2 O'
_chemical_formula_sum            'C6 H26 Br Cr3 N12 O14'
_chemical_formula_weight         726.30
_chemical_name_systematic
;
Hexakis(urea-\k<i>O</i>)chromium(III) dichromate bromide
monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.774(3)
_cell_length_b                   10.474(2)
_cell_length_c                   18.123(4)
_cell_measurement_reflns_used    102484
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      33.612
_cell_measurement_theta_min      0.355
_cell_volume                     2607.0(10)
_computing_cell_refinement
;
<i>HKL3000sm</i> (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
<i>PAL ADSC Quantum-210 ADX</i> (Arvai & Nielsen, 1983)
;
_computing_data_reduction
;
<i>HKL3000sm</i> (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Putz & Brandenburg, 2007)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ADSC Q210 CCD area-detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.620
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27665
_diffrn_reflns_theta_full        21.839
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.564
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(<i>HKL3000sm SCALEPACK</i>; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         7308
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                5831
_reflns_number_total             7308
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5225sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2607.0(9)
_cod_database_code               2241242
_cod_database_fobs_code          2241242
_shelx_estimated_absorpt_t_min   0.727
_shelx_estimated_absorpt_t_max   0.920
_shelx_hkl_checksum              173
_shelx_res_checksum              89557