Construction of Two Microporous Metal-Organic Frameworks with flu and pyr Topologies Based on Zn4(μ3-OH)2(CO2)6 and Zn6(μ6-O)(CO2)6 Secondary Building Units.
Li, Xing-Jun; Jiang, Fei-Long; Wu, Ming-Yan; Chen, Lian; Qian, Jin-Jie; Zhou, Kang; Yuan, Da-Qiang; Hong, Mao-Chun; Inorganic chemistry 53 (2014) 1032–1038; doi:10.1021/ic402481b

data_4337110
_publ_section_title
;
 Construction of Two Microporous Metal-Organic Frameworks with flu and pyr
 Topologies Based on Zn4(\m3-OH)2(CO2)6 and Zn6(\m6-O)(CO2)6 Secondary
 Building Units.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1032
_journal_page_last               1038
_journal_paper_doi               10.1021/ic402481b
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C42 H30 N0 O18 P2 Zn4'
_chemical_formula_sum            'C42 H30 N0 O18 P2 Zn4'
_chemical_formula_weight         1146.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.969(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.710(3)
_cell_length_b                   14.753(3)
_cell_length_c                   20.027(4)
_cell_measurement_reflns_used    10044
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5555
_cell_measurement_theta_min      3.1242
_cell_volume                     3853.2(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD_Profile_fitting
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32031
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         7117
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0470
_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^)+(0.1350P)^2^+0.6840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                6423
_reflns_number_total             7117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402481b_si_002.cif
_cod_data_source_block           complex-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/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_cell_volume        3853.1(14)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4337110