(Oxalato-κ^2^<i>O</i>,<i>O</i>')bis(propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')chromium(III) chloride monohydrate
Zhang, Li-Fang; Kou, Jian-Yi; Kou, Hui-Zhong; Acta Crystallographica Section E 63 (2007) m2457–m2458; doi:10.1107/S1600536807041839

data_2215608
_publ_section_title
;(Oxalato-\k^2^<i>O</i>,<i>O</i>')bis(propane-1,3-diamine-\k^2^<i>N</i>,<i>N</i>')chromium(III)
 chloride monohydrate
;
_journal_coeditor_code           NG2312
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2457
_journal_page_last               m2458
_journal_paper_doi               10.1107/S1600536807041839
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cr (C2 O4) (C3 H10 N2)2] Cl , H2 O'
_chemical_formula_moiety         'C8 H20 Cr1 N4 O4 + , Cl - , H2 O'
_chemical_formula_sum            'C8 H22 Cl Cr N4 O5'
_chemical_formula_weight         341.74
_chemical_name_systematic
;
(Oxalato-\k^2^<i>O</i>,<i>O</i>')bis(propane-1,3-diamine-
\k^2^<i>N</i>,<i>N</i>')chromium(III) chloride monohydrate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.973(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9532(17)
_cell_length_b                   12.038(2)
_cell_length_c                   13.645(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      10.5
_cell_volume                     1448.4(5)
_computing_cell_refinement       'XSCANS (Bruker, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'XSCANS (Bruker, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3397
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.344
_refine_ls_abs_structure_details 'Flack (1983), with 526 Friedel pairs'
_refine_ls_abs_structure_Flack   0.017(15)
_refine_ls_extinction_coef       0.0164(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         3084
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.2592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                3056
_reflns_number_total             3084
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2312.cif
_cod_data_source_block           I
_cod_original_cell_volume        1448.5(5)
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2215608
_cod_database_fobs_code          2215608