A Periodic Walk: A Series of First-Row Transition Metal Complexes with the Pentadentate Ligand PY5
Robertus J. M. Klein Gebbink; Robert T. Jonas; Christian R. Goldsmith; T. Daniel P. Stack; Inorganic Chemistry 41 (2002) 4633–4641; doi:10.1021/ic025617r

data_4318471
_publ_section_title
;
 A Periodic Walk: A Series of First-Row Transition Metal Complexes with
 the Pentadentate Ligand PY5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4633
_journal_page_last               4641
_journal_paper_doi               10.1021/ic025617r
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C59 H53 Cl6 Mn3 N10 O5'
_chemical_formula_weight         1359.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7470
_cell_length_b                   14.5550
_cell_length_c                   21.4540
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     5845.971
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device       unknown
_diffrn_orient_matrix_UB_11      -0.00902
_diffrn_orient_matrix_UB_12      -0.06239
_diffrn_orient_matrix_UB_13      -0.01835
_diffrn_orient_matrix_UB_21      0.04424
_diffrn_orient_matrix_UB_22      -0.02336
_diffrn_orient_matrix_UB_23      0.02339
_diffrn_orient_matrix_UB_31      -0.02859
_diffrn_orient_matrix_UB_32      -0.01670
_diffrn_orient_matrix_UB_33      0.03599
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03347
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11004
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -0.56
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type
;

\y scans (North,Phillips & Matthews, 1968)

;
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_description       unknown
_exptl_crystal_F_000             2776.00
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         0.96
_refine_diff_density_min         -1.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.220
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     743
_refine_ls_number_reflns         6049
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.2000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00006|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                6049
_reflns_number_total             10701
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic025617r_1.cif
_cod_data_source_block           '_MF_Mn'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5840.18652(3)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C59 H53 Cl6 N10 Mn3 O5 '
_cod_database_code               4318471