Two Three-Dimensional Metal−Organic Frameworks from Secondary Building Units of Zn8(OH)4(O2C−)12and Zn2((OH)(O2C−)3: [Zn2(OH)(btc)]2(4,4‘-bipy) and Zn2(OH)(btc)(pipe)
Shi, Zhan; Li, Guanghua; Wang, Lei; Gao, Lu; Chen, Xiaobo; Hua, Jia; Feng, Shouhua; Crystal Growth & Design 4 (2004) 25–; doi:10.1021/cg034084+

data_4511626
_publ_section_title
;
 Two Three-Dimensional Metal&#x2212;Organic Frameworks from Secondary
 Building Units of Zn8(OH)4(O2C&#x2212;)12and
 Zn2((OH)(O2C&#x2212;)3:&#x2009; [Zn2(OH)(btc)]2(4,4&#x2018;-bipy) and
 Zn2(OH)(btc)(pipe)
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              25
_journal_paper_doi               10.1021/cg034084+
_journal_volume                  4
_journal_year                    2004
_chemical_formula_sum            'C28 H16 N2 O14 Zn4'
_chemical_formula_weight         865.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           128
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3235(9)
_cell_length_b                   16.3235(9)
_cell_length_c                   11.6695(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3109.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7866
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_T_max  0.693594
_exptl_absorpt_correction_T_min  0.492506
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorness
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.744
_refine_diff_density_min         -2.095
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+16.3165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                1179
_reflns_number_total             1450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034084%2Bsi20030523_043617.cif
_cod_data_source_block           pipe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P4/mnc
_cod_database_code               4511626