Structures and multiple properties of two polar metal-organic frameworks based on achiral N,O-coordinated ligands: toward multifunctional materials.
Liu, Guang-Ning; Zhang, Ming-Jian; Liu, Wan-Qing; Sun, Hui; Li, Xin-Yu; Li, Ke; Ren, Cai-Ze; Zhang, Zhen-Wei; Li, Cuncheng; Dalton transactions (Cambridge, England : 2003) 44 (2015) 18882–18892; doi:10.1039/c5dt02374b

data_7036714
_publ_section_title
;
 Structures and multiple properties of two polar metal-organic frameworks
 based on achiral N,O-coordinated ligands: toward multifunctional
 materials.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18882
_journal_page_last               18892
_journal_paper_doi               10.1039/c5dt02374b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C42 H52 Co4 N6 O39'
_chemical_formula_sum            'C42 H52 Co4 N6 O39'
_chemical_formula_weight         1500.62
_chemical_melting_point          ?
_chemical_properties_physical    Moisture-sensitive
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-25 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.7987(12)
_cell_length_b                   23.5734(12)
_cell_length_c                   9.7527(5)
_cell_measurement_reflns_used    3956
_cell_measurement_temperature    77(2)
_cell_measurement_theta_max      26.6350
_cell_measurement_theta_min      3.4550
_cell_volume                     5931.2(5)
_computing_cell_refinement
;                                                                
CrysAlisPro, Agilent Technologies,                               
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)        
;
_computing_data_collection
;                                                                
CrysAlisPro, Agilent Technologies,                               
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)        
;
_computing_data_reduction
;                                                                
CrysAlisPro, Agilent Technologies,                               
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)        
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      77(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_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  0.0000
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5502
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  0.9094
_exptl_absorpt_correction_T_min  0.7518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;                                                         
CrysAlisPro, Agilent Technologies,                        
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             3064
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_platon_squeeze_details
; 
 The molecular formula was calculated and confirmed by the elemental 
 analysis data and thermogravimetric analyses.
;
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5502
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0801P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                4505
_reflns_number_total             5502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02374b2.cif
_cod_data_source_block           36
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036713--7036714.cif.
;
_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_database_code               7036714