Solvothermal synthesis of two unique metal‒organic frameworks: a 3-fold interpenetrating (3,4,5)-connected network and a 2-fold interpenetrating (4,5)-connected network
Han, Zheng-Bo; Zhang, Guo-Xin; CrystEngComm 12 (2010) 348–; doi:10.1039/b912158g

data_7211662
_publ_section_title
;
 Solvothermal synthesis of two unique metal--organic frameworks: a 3-fold
 interpenetrating (3,4,5)-connected network and a 2-fold interpenetrating
 (4,5)-connected network
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              348
_journal_paper_doi               10.1039/b912158g
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C17 H22 N4 Na O12 Zn'
_chemical_formula_weight         562.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 112.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.545(5)
_cell_length_b                   13.381(2)
_cell_length_c                   8.679(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2305.1(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_method       '\w scan'
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2494
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.7731
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bolock
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2107
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0767P)^2^+4.9042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                1345
_reflns_number_total             2107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912158g.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2305.2(10)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7211662