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_7009786
_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            'C32 H34 B Cu N4 P2'
_chemical_formula_weight         610.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.826(2)
_cell_angle_beta                 79.893(2)
_cell_angle_gamma                66.779(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8820(10)
_cell_length_b                   10.560(2)
_cell_length_c                   16.301(2)
_cell_measurement_reflns_used    5373
_cell_measurement_temperature    153
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1520.0(4)
_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  .015
_diffrn_reflns_av_sigmaI/netI    .022
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17049
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .853
_exptl_absorpt_correction_T_max  .901
_exptl_absorpt_correction_T_min  .737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          .65
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .2
_refine_diff_density_max         .34
_refine_diff_density_min         -.319
_refine_ls_goodness_of_fit_all   1.511
_refine_ls_goodness_of_fit_ref   1.567
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .033
_refine_ls_R_factor_gt           .027
_refine_ls_shift/su_max          .008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .042
_refine_ls_wR_factor_ref         .041
_reflns_d_resolution_high        .731
_reflns_d_resolution_low         9.566
_reflns_Friedel_coverage         0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              -21
_reflns_number_gt                6563
_reflns_number_total             7331
_reflns_threshold_expression     'F    >  4.0sig(F   )'
_cod_data_source_file            b003613g.txt
_cod_data_source_block           cpm46
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C32 H34 B1 Cu1 N4 P2'
_cod_database_code               7009786