pH variation induced construction of a series of entangled frameworks based on bi- and tri-metallic cores as nodes
Li, Lian-Jie; Qin, Chao; Wang, Xin-Long; Wang, Shuang; Zhao, Liang; Yang, Guang-Sheng; Wang, Hai-Ning; Yuan, Gang; Shao, Kui-Zhan; Su, Zhong-Min; CrystEngComm 14 (2012) 124–; doi:10.1039/c1ce05810j

data_7207011
_publ_section_title
;
 pH variation induced construction of a series of entangled frameworks
 based on bi- and tri-metallic cores as nodes
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              124
_journal_paper_doi               10.1039/c1ce05810j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C54 H40 N4 O17 Zn2'
_chemical_formula_sum            'C54 H40 N4 O17 Zn2'
_chemical_formula_weight         1147.68
_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                 98.357(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.912(5)
_cell_length_b                   14.301(5)
_cell_length_c                   13.659(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5201(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1622
_diffrn_reflns_av_sigmaI/netI    0.1981
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30392
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.000
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         11709
_refine_ls_number_restraints     339
_refine_ls_restrained_S_all      2.573
_refine_ls_R_factor_all          0.1639
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1941
_reflns_number_gt                5054
_reflns_number_total             11709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05810j.txt
_cod_data_source_block           804837
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7207011