Constructing novel Cd(ii) metal-organic frameworks based on different highly connected secondary building units via alteration of reaction conditions.
Liu, Yan-Qing; Ren, Guo-Jian; Zhang, Ying-Hui; Xu, Jian; Bu, Xian-He; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20361–20366; doi:10.1039/c5dt02987b

data_7036682
_publ_section_title
;
 Constructing novel Cd(ii) metal-organic frameworks based on different
 highly connected secondary building units via alteration of reaction
 conditions.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20361
_journal_page_last               20366
_journal_paper_doi               10.1039/c5dt02987b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C61 H74 Cd5 N42 O13'
_chemical_formula_weight         2165.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-21 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.843(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6177(19)
_cell_length_b                   12.5869(18)
_cell_length_c                   28.561(4)
_cell_measurement_reflns_used    15763
_cell_measurement_temperature    113
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      1.8
_cell_volume                     4503.7(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            42658
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         1.770
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
The total potential solvent accessible void is 1878 eA3, indicating more
solvent molecules can reside in the crystal structure. Based on the TG
and elemental analysis, two DMF molecules and one dimethylamine cation 
were included in the final molecules.
;
_refine_diff_density_max         6.714
_refine_diff_density_min         -5.527
_refine_diff_density_rms         0.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7926
_refine_ls_number_restraints     442
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.1205
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1662P)^2^+577.4791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3052
_refine_ls_wR_factor_ref         0.3058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7846
_reflns_number_total             7926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02987b2.cif
_cod_data_source_block           2
_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/crontab/automatic-downloads/rss-feeds/RSC/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036681--7036683.cif.
;
_cod_original_cell_volume        4503.6(11)
_cod_database_code               7036682
_audit_block_doi                 10.5517/cc1j4p2f
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              87938