Solid-State Structure Dependence of the Molecular Distortion and Spectroscopic Properties of the Cu(I) Bis(2,9-dimethyl-1,10-phenanthroline) Ion
Andrey Yu. Kovalevsky; Milan Gembicky; Irina V. Novozhilova; Philip Coppens; Inorganic Chemistry 42 (2003) 8794–8802; doi:10.1021/ic0348805

data_4312796
_publ_section_title
;
 Solid-State Structure Dependence of the Molecular Distortion and
 Spectroscopic Properties of the Cu(I)
 Bis(2,9-dimethyl-1,10-phenanthroline) Ion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8794
_journal_page_last               8802
_journal_paper_doi               10.1021/ic0348805
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C36 H31.5 B Cu F4 N5.5'
_chemical_formula_weight         691.52
_chemical_melting_point          ?
_chemical_name_common            '[Cu(I)(dmp)2]BF4x0.5dmpx0.5Acetonitrile'
_chemical_name_systematic
;
bis-(2,9-dimethyl-1,10-phenanthroline)copper(I) tetrafluoroborate
0.5 dmp acetonitrile semi-solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.7470(10)
_cell_angle_beta                 90.0820(10)
_cell_angle_gamma                107.4190(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6765(3)
_cell_length_b                   11.3008(4)
_cell_length_c                   13.4806(4)
_cell_measurement_reflns_used    675
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.31
_cell_volume                     1539.99(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30723
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.9269
_exptl_absorpt_correction_T_min  0.7230
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0157(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    'riding model and ideal CH3 groups'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+3.6243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                6589
_reflns_number_total             7618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0348805si20031028_114907_03.cif
_cod_data_source_block           bf4dmpacetone
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_formula_sum        'C36 H31.50 B Cu F4 N5.50'
_cod_database_code               4312796