Synthesis, spectroscopic characterization, and structural systematics of new triorganophosphinecopper(I) poly(pyrazol-1-yl)borate complexes †
Pellei, Maura; Pettinari, Claudio; Santini, Carlo; Skelton, Brian W.; Somers, Neil; White, Allan H.; Journal of the Chemical Society, Dalton Transactions  (2000) 3416–; doi:10.1039/b003613g

data_7009784
_publ_section_title
;
 Synthesis, spectroscopic characterization, and structural systematics
 of new triorganophosphinecopper(I) poly(pyrazol-1-yl)borate
 complexes&#x200A;&#x2020;
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3416
_journal_paper_doi               10.1039/b003613g
_journal_year                    2000
_chemical_formula_sum            'C28 H35 B Cu N6 P'
_chemical_formula_weight         560.96
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   14.479(2)
_cell_length_b                   18.019(3)
_cell_length_c                   21.808(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    153
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     5689.6(16)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      153
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .059
_diffrn_reflns_av_sigmaI/netI    .048
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            66048
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .852
_exptl_absorpt_correction_T_max  .837
_exptl_absorpt_correction_T_min  .644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .07
_refine_diff_density_max         .498
_refine_diff_density_min         -.376
_refine_ls_goodness_of_fit_all   1.45
_refine_ls_goodness_of_fit_ref   1.584
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .051
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .047
_refine_ls_wR_factor_ref         .046
_reflns_d_resolution_high        .727
_reflns_d_resolution_low         10.879
_reflns_Friedel_coverage         0
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                5820
_reflns_number_total             7365
_reflns_threshold_expression     'F    > 4.0sig(F   )'
_cod_data_source_file            b003613g.txt
_cod_data_source_block           cpm48
_cod_original_sg_symbol_Hall     -p_2ac_2ab
_cod_original_sg_symbol_H-M      P_b_c_a
_cod_original_formula_sum        'C28 H35 B1 Cu1 N6 P1'
_cod_database_code               7009784