Organo-Tricyanoborates as Tectons: Illustrative Coordination Polymers Based on Copper(I) Derivatives
Haijun Yao; Matthew L. Kuhlman; Thomas B. Rauchfuss; Scott R. Wilson; Inorganic Chemistry 44 (2005) 6256–6264; doi:10.1021/ic0506153

data_4309524
_publ_contact_author
; 
Thomas B. Rauchfuss 
University of Illinois at Urbana-Champaign 
Department of Chemistry 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       rauchfuz@uiuc.edu
_publ_contact_author_fax         '1  217 244 8068'
_publ_contact_author_phone       '1  217 333 5070'
_publ_section_title
;
Organo-Tricyanoborates as Tectons: Illustrative Coordination Polymers
Based on Copper(I) Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6256
_journal_page_last               6264
_journal_paper_doi               10.1021/ic0506153
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C45 H71 B Cu N3 P2'
_chemical_formula_sum            'C45 H71 B Cu N3 P2'
_chemical_formula_weight         790.34
_chemical_name_systematic
; 
? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
2005-04-20   text and data added, srw 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.372(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.591(9)
_cell_length_b                   14.190(8)
_cell_length_c                   21.788(12)
_cell_measurement_reflns_used    843
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      2.3
_cell_volume                     4463(4)
_computing_cell_refinement       'SAINT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT V6.22 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Siemens Platform/CCD'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  PhB(CN)3Cu(PCy3)2]
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_av_sigmaI/netI    0.1094
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35624
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  306
_diffrn_standards_number         160
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_correction_T_min  0.8228
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       platy
_exptl_crystal_F_000             1704
_exptl_crystal_id                PhB(CN)3Cu(PCy3)2]
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.4 mm cryo-loop (Hampton Research) with the (0 -1 0) scattering planes 
roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         8201
_refine_ls_number_restraints     398
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                4631
_reflns_number_total             8201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0506153si20050421_113412.cif
_cod_data_source_block           PhB(CN)3Cu(PCy3)2]
_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_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4309524