[2,3-Di(2-pyridyl)pyrazine-<i>N</i>^1^,<i>N</i>^2^']bis(triphenylphosphine)copper(I) nitrate ethanol solvate
Brooks, Kregg T.; Finnen, Daniel C.; Kirchhoff, Jon R.; Pinkerton, A. Alan; Acta Crystallographica Section C 50 (1994) 1696–1699; doi:10.1107/S0108270194007080

data_2010150
_publ_section_title
;[2,3-Di(2-pyridyl)pyrazine-<i>N</i>^1^,<i>N</i>^2^']bis(triphenylphosphine)copper(I)
 nitrate ethanol solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1696
_journal_page_last               1699
_journal_paper_doi               10.1107/S0108270194007080
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C50 H40 Cu1 N4 P2 1+ , N O3 1- , C2 H6 O'
_chemical_formula_sum            'C52 H46 Cu N5 O4 P2'
_chemical_formula_weight         930.47
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.000
_cell_angle_beta                 90.401(8)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.3770(10)
_cell_length_b                   16.977(2)
_cell_length_c                   21.583(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     4535.0(8)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1977)'
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_IN_MolEN
_computing_structure_refinement  LSFM_MolEN
_computing_structure_solution    Patterson_and_Fourier_synthesis
_diffrn_ambient_temperature      150
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       3\q/4\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7228
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        -0.53
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  1.0889
_exptl_absorpt_correction_T_min  0.9153
_exptl_absorpt_correction_type   refined_empirical_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            yellow/orange
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_description       plate
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.588
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         5265
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^)+0.0016Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          5265
_reflns_number_total             6571
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            bk1053.cif
_cod_data_source_block           jrk
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'4Fo^2^/[\s^2^(Fo^2^)+0.0016Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^)+0.0016Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4535.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C52 H46 Cu1 N5 O4 P2'
_cod_database_code               2010150