<i>catena</i>-Poly[{di-μ-nitrato-1:2κ^4^<i>O</i>-bis[(triphenylphosphine-<i>P</i>)copper(I)]}-μ-4,4'-bipyridyl-<i>N</i>:<i>N</i>'] Tetrahydrofuran Solvate
Prest, P.-J.; Moore, J. S.; Acta Crystallographica Section C 52 (1996) 2176–2178; doi:10.1107/S0108270196006087

data_2005350
_publ_section_title
;<i>catena</i>-Poly[{di-\m-nitrato-1:2\k^4^<i>O</i>-bis[(triphenylphosphine-<i>P</i>)copper(I)]}-\m-4,4'-bipyridyl-<i>N</i>:<i>N</i>']
 Tetrahydrofuran Solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2176
_journal_page_last               2178
_journal_paper_doi               10.1107/S0108270196006087
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C27 H27 Cu N2 O4 P'
_chemical_formula_iupac
'[Cu2 (N O3)2(C18 H15 P)2(C10 H8 N2)], 2C4 H8 O1'
_chemical_formula_moiety         'C23 H19 Cu N2 O3 P (C4 H8 O1)'
_chemical_formula_structural     'C216 H216 N16 O32 P8 Cu8'
_chemical_formula_sum            'C27 H27 Cu N2 O4 P'
_chemical_formula_weight         538.02
_chemical_name_systematic
;
catena-Poly[{di-\m-nitrato-1:2\k^4^O-bis[(triphenylphosphine-P)copper(I)]}-
\m-4,4'-bipyridyl-\m] Tetrahydrofuran Solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 107.43(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   29.282(6)
_cell_length_b                   12.478(2)
_cell_length_c                   14.476(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      11.81
_cell_measurement_theta_min      9.61
_cell_volume                     5046.4(19)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'CAD-4 Software, PROFILE (Blessing, Coppens & Becker, 1974)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_publication_material  'CIFTAB in SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4128
_diffrn_reflns_theta_max         23.97
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   'integration (Sheldrick, 1990)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      1.38
_exptl_crystal_description       transparent
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_hydrogen_treatment    'H-atom parameters refined as riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_obs          0.0379
_refine_ls_shift/esd_max         0.066
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0569P)^2^ + 7.293P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1042
_refine_ls_wR_factor_obs         0.0907
_reflns_number_observed          3049
_reflns_number_total             3945
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1111.cif
_cod_data_source_block           fg1111
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5046.4(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005350