Synthesis, Structures, and Properties of Two Three-Dimensional Metal-Organic Frameworks, Based on Concurrent Ligand Extension
Dabin Shi; Yanwei Ren; Huanfeng Jiang; Bowei Cai; Jiaxian Lu; Inorganic Chemistry 51 (2012) 6498–6506; doi:10.1021/ic202624e

data_4329418
_publ_section_title
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 Synthesis, Structures, and Properties of Two Three-Dimensional
 Metal-Organic Frameworks, Based on Concurrent Ligand Extension
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6498
_journal_page_last               6506
_journal_paper_doi               10.1021/ic202624e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C47 H43 Cu N3 O8'
_chemical_formula_weight         841.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_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                 90.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.023(4)
_cell_length_b                   18.952(4)
_cell_length_c                   12.389(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4231.3(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_sigmaI/netI    0.1923
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28836
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.9033
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       block
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         7217
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          1.751
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1648P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2317
_refine_ls_wR_factor_ref         0.2755
_reflns_number_gt                3768
_reflns_number_total             7217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202624e_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monoclinoc' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4231.0(15)
_cod_database_code               4329418