Novel Supramolecular Assemblies of Coordination Polymers of Zn(II) and Bis(4-nitrophenyl)phosphoric Acid with Some Aza-Donor Compounds
Marivel, Samipillai; Shimpi, Manishkumar R.; Pedireddi, Venkateswara Rao; Crystal Growth & Design 7 (2007) 1791–; doi:10.1021/cg070194v

data_4504276
_publ_section_title
;
 Novel Supramolecular Assemblies of Coordination Polymers of Zn(II) and
 Bis(4-nitrophenyl)phosphoric Acid with Some Aza-Donor Compounds
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1791
_journal_paper_doi               10.1021/cg070194v
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         '[4(C12 H8 N2 O8 P1) Zn2, 2(C13 H14 N2)]'
_chemical_formula_sum            'C74 H60 N12 O32 P4 Zn2'
_chemical_formula_weight         1883.96
_chemical_name_systematic
; 
 4,4'-Trimethylenedipyridine-Bis[Di-(4-nitrophenyl)phosphato]
Zinc(II) complex 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.86(1)
_cell_angle_beta                 92.60(1)
_cell_angle_gamma                94.44(1)
_cell_formula_units_Z            2
_cell_length_a                   10.727(3)
_cell_length_b                   16.014(4)
_cell_length_c                   23.426(6)
_cell_measurement_temperature    298(2)
_cell_volume                     3957.5(18)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD-Area detector'
_diffrn_measurement_method       SMART
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38588
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         13891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                8138
_reflns_number_total             13891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070194vsi20070227_085256.cif
_cod_data_source_block           1d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3957.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504276