Tris(1,10-phenanthroline-<i>N</i>,<i>N</i>')chromium(III) triperchlorate hydrate
Luck, Rudy L.; Gawryszewska, Paula; Riehl, James P.; Acta Crystallographica Section C 56 (2000) e238–e239; doi:10.1107/S0108270100006107

data_2011059
_publ_section_title
;
 Tris(1,10-phenanthroline-<i>N</i>,<i>N</i>')chromium(III)
 triperchlorate hydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e238
_journal_page_last               e239
_journal_paper_doi               10.1107/S0108270100006107
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cr (C12 H8 N2)3] (Cl O4)3, H2 O'
_chemical_formula_moiety         'C36 H24 Cr1 N6 3+, 3Cl O4 1-, H2 O1'
_chemical_formula_sum            'C36 H26 Cl3 Cr N6 O13'
_chemical_formula_weight         908.98
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.2700(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.6320(4)
_cell_length_b                   18.2840(4)
_cell_length_c                   22.9980(4)
_cell_measurement_reflns_used    47108
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.02
_cell_volume                     7412.4(3)
_computing_cell_refinement
'DENZO and SCALEPAK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Software (Nonius, 1999)'
_computing_data_reduction        'DENZO and SCALEPAK'
_computing_publication_material  'WinGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1998)'
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .049
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            47108
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .603
_exptl_absorpt_correction_T_max  .94
_exptl_absorpt_correction_T_min  .79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            red--yellow
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.14
_refine_diff_density_min         -.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         10833
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_gt           .075
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1132*P)^2^], where P = (max(Fo^2^,0)+2*Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .241
_reflns_number_gt                4967
_reflns_number_total             10833
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0212.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C36 H26 Cl3 Cr1 N6 O13'
_cod_database_code               2011059
_cod_database_fobs_code          2011059