β-(1,10-Phenanthroline)(1,3-propanediamine-<i>N</i>,<i>N</i>'-diacetato)cobalt(III) Chloride Trihydrate
Hartshorn, Richard M.; Robinson, Ward T.; Telfer, Shane G.; Acta Crystallographica Section C 53 (1997) 1757–1759; doi:10.1107/S0108270197010755

data_2006891
_publ_section_title
;\b-(1,10-Phenanthroline)(1,3-propanediamine-<i>N</i>,<i>N</i>'-diacetato)cobalt(III)
 Chloride Trihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1757
_journal_page_last               1759
_journal_paper_doi               10.1107/S0108270197010755
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Co (C12 H8 N2)(C7 H12 N2 O4)] Cl, 3H2 O'
_chemical_formula_moiety         'C19 H26 Cl Co N4 O7'
_chemical_formula_sum            'C19 H26 Cl Co N4 O7'
_chemical_formula_weight         516.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.17(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.715(6)
_cell_length_b                   10.229(5)
_cell_length_c                   25.007(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.17
_cell_measurement_theta_min      4.86
_cell_volume                     2216(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      115(2)
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_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  0.029
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5618
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        38.55
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type
'empirical \y scan (XPREP in SHELXTL; Sheldrick, 1994)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       block
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.707
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.042
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3829
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.023
_refine_ls_restrained_S_obs      1.038
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0653P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.129
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                2457
_reflns_number_total             3829
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ta1171.cif
_cod_data_source_block           st277
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006891
_cod_database_fobs_code          2006891