Microporous Metal‒Organic Frameworks: Structures, in Situ Formation of Ligand, and Crystal-to-Crystal Transformations
Fang, Zhen-Lan; Yu, Rong-Min; Wu, Xiao-Yuan; Huang, Jing-Shun; Lu, Can-Zhong; Crystal Growth & Design 11 (2011) 2546–; doi:10.1021/cg200300x

data_4500788
_publ_section_title
;
 Microporous Metal--Organic Frameworks: Structures, in Situ Formation of
 Ligand, and Crystal-to-Crystal Transformations
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2546
_journal_paper_doi               10.1021/cg200300x
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C168 H150 Br5 Cu17 N60 O3'
_chemical_formula_sum            'C168 H150 Br5 Cu17 N60 O3'
_chemical_formula_weight         4537.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.846(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.015(3)
_cell_length_b                   38.064(6)
_cell_length_c                   25.197(6)
_cell_measurement_temperature    88(2)
_cell_volume                     18056(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57326
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    3.131
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2868
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9080
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    conster
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         15730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+83.2832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                13466
_reflns_number_total             15730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200300x_si_001.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_cell_volume        18057(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500788