Valence shell charge concentrations and the Dewar–Chatt–Duncanson bonding model
Scherer, Wolfgang; Eickerling, Georg; Shorokhov, Dmitry; Gullo, Emanuel; McGrady, G. Sean; Sirsch, Peter; New Journal of Chemistry 30 (2006) 309–; doi:10.1039/b515171f

data_7051550
_publ_section_title
;
 Valence shell charge concentrations and the Dewar--Chatt--Duncanson
 bonding model
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              309
_journal_paper_doi               10.1039/b515171f
_journal_volume                  30
_journal_year                    2006
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H44 Ni P2'
_chemical_formula_sum            'C20 H44 Ni P2'
_chemical_formula_weight         405.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 104.8640(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1610(1)
_cell_length_b                   19.7390(1)
_cell_length_c                   14.5160(1)
_cell_measurement_reflns_used    65900
_cell_measurement_temperature    110
_cell_measurement_theta_max      40.3
_cell_measurement_theta_min      -40.3
_cell_volume                     2260.13(3)
_computing_cell_refinement       'Denzo and HKL (Nonius, 2001)'
_computing_data_collection       'Kappa CCD (Nonius, 2000)'
_computing_data_reduction        'Denzo and HKL (Nonius,2001)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'PLATON (Spek, 2000)'
_computing_structure_refinement  'XD (Koritsanszky et al, 1995)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Kappa CCD (Nonius)'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            262409
_diffrn_reflns_theta_full        57.90
_diffrn_reflns_theta_max         57.90
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SORTAV (R.H.Blessing 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.103
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.084
_refine_ls_d_res_high            0.5
_refine_ls_goodness_of_fit_ref   0.739
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         15032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.739
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(Fo)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0205
_reflns_number_gt                25501
_reflns_number_total             31967
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b515171f.txt
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2260.13(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051550