Metal Complexes with Cis α Topology from Stereoselective Quadridentate Ligands with Amine, Pyridine, and Quinoline Donor Groups
Christina Ng; Michal Sabat; Cassandra L. Fraser; Inorganic Chemistry 38 (1999) 5545–5556; doi:10.1021/ic990475v

data_4322426
_publ_contact_author
;
  Dr. Cassandra Fraser, Department of Chemistry, University of Virginia,
  Charlottesville, VA 22901
;
_publ_section_title
;
 Metal Complexes with Cis \a Topology from Stereoselective Quadridentate
 Ligands with Amine, Pyridine, and Quinoline Donor Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5545
_journal_page_last               5556
_journal_paper_doi               10.1021/ic990475v
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C29 H23 Cl2 Cu F10 N4 O0.5'
_chemical_formula_weight         759.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Thu Sep  9 09:29:17 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 96.53(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.509(6)
_cell_length_b                   10.936(4)
_cell_length_c                   17.491(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      25.0
_cell_volume                     2947.3(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      -0.01779
_diffrn_orient_matrix_UB_12      -0.03745
_diffrn_orient_matrix_UB_13      -0.05156
_diffrn_orient_matrix_UB_21      0.00170
_diffrn_orient_matrix_UB_22      0.08241
_diffrn_orient_matrix_UB_23      -0.02451
_diffrn_orient_matrix_UB_31      0.06239
_diffrn_orient_matrix_UB_32      -0.01296
_diffrn_orient_matrix_UB_33      -0.00722
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.70
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2823
_diffrn_reflns_reduction_process 'teXsan Process'
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.37
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.274
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    none
_refine_ls_number_parameters     255
_refine_ls_number_reflns         1777
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0566
_refine_ls_shift/esd_max         0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0778
_reflns_number_observed          1777
_reflns_number_total             2683
_reflns_observed_criterion       3.00
_cod_data_source_file            ic990475v_1.cif
_cod_data_source_block           fraser1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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        2947(1)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C29 H23 Cl2 Cu F10 N4 O0.50 '
_cod_database_code               4322426