Synthesis and Structures of New Pyromellitate Coordination Polymers with Piperazine as a Ligand
S. V. Ganesan; Srinivasan Natarajan; Inorganic Chemistry 43 (2004) 198–205; doi:10.1021/ic034836p

data_4310327
_publ_section_title
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 Synthesis and Structures of New Pyromellitate Coordination Polymers with
 Piperazine as a Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              198
_journal_page_last               205
_journal_paper_doi               10.1021/ic034836p
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C14 H12 N2 O9 Zn2'
_chemical_formula_weight         483.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.757(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.60350(10)
_cell_length_b                   11.5305(3)
_cell_length_c                   15.5628(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1533.15(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART-CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6292
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.707956
_exptl_absorpt_correction_type   'EMPIRICAL SADABS'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.098
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2201
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_obs          0.0374
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+3.5951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0892
_refine_ls_wR_factor_obs         0.0793
_reflns_number_observed          1684
_reflns_number_total             2201
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034836psi20030721_125528_1.cif
_cod_data_source_block           sad
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+3.5951P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+3.5951P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4310327