Molecular Tectonics of Four-Connected Network Topologies by Regulating the Ratios of Tetrahedral and Square-Planar Building Units
Qin, Ling; Jia, Hai-Lang; Guo, Zi-Jian; Zheng, He-Gen; Crystal Growth & Design 14 (2014) 6607–; doi:10.1021/cg501508e

data_4512406
_publ_section_title
;
 Molecular Tectonics of Four-Connected Network Topologies by Regulating
 the Ratios of Tetrahedral and Square-Planar Building Units
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6607
_journal_paper_doi               10.1021/cg501508e
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C51 H55 N6 O10 Zn'
_chemical_formula_sum            'C51 H55 N6 O10 Zn'
_chemical_formula_weight         977.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.7355(12)
_cell_length_b                   40.624(4)
_cell_length_c                   20.8303(19)
_cell_measurement_temperature    293(2)
_cell_volume                     11623.1(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex Smart CCD'
_diffrn_measurement_method       'phi and omega 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  0.1016
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83426
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.9073
_exptl_absorpt_correction_T_min  0.8766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;

 
The PLATON SQUEEZE procedure was used to treat 
regions of diffuse solvent which could not be 
sensibly modelled in terms of atomic sites.  
Their contribution to the diffraction pattern was 
removed and modified Fo2 written to a new HKL file. 
The number of electrons thus located, 1205 per unit cell,
is included in the formula, formula weight, 
calculated density, and F(000).  
This residual electron density was assigned 
five molecules of DMF solvent, 
[1205/8 = 150 e per two ligand; three molecules of the DMF and three molecules of the water would give 150e].
;
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         10209
_refine_ls_number_restraints     775
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+9.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2180
_reflns_number_gt                6022
_reflns_number_total             10209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501508e_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512404--4512406.cif.

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     ' -P 2a 2bc   '
_cod_original_sg_symbol_H-M      'Pnna '
_cod_database_code               4512406