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_4511625
_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            'C13 H14 N2 O7 Zn2'
_chemical_formula_weight         441.00
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.265(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3595(2)
_cell_length_b                   11.3634(3)
_cell_length_c                   16.3161(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1514.53(7)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7043
_diffrn_reflns_theta_full        23.23
_diffrn_reflns_theta_max         23.23
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    3.208
_exptl_absorpt_correction_T_max  0.693218
_exptl_absorpt_correction_T_min  0.544796
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorness
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2171
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0233
_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^)+(0.0359P)^2^+0.0635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                1923
_reflns_number_total             2171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034084%2Bsi20030523_043617.cif
_cod_data_source_block           pipe
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4511625