Two Chiral Nonlinear Optical Coordination Networks Based on Interwoven Two-Dimensional Square Grids of Double Helices
Huang, Qian; Yu, Jiancan; Gao, Junkuo; Rao, Xingtang; Yang, Xiuli; Cui, Yuanjing; Wu, Chuande; Zhang, Zhangjing; Xiang, Shengchang; Chen, Banglin; Qian, Guodong; Crystal Growth & Design 10 (2010) 5291–; doi:10.1021/cg101135r

data_4502146
_publ_section_title
;
 Two Chiral Nonlinear Optical Coordination Networks Based on Interwoven
 Two-Dimensional Square Grids of Double Helices
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5291
_journal_paper_doi               10.1021/cg101135r
_journal_volume                  10
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_sum            'C30 H42 N4 O8 Zn'
_chemical_formula_weight         652.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 95.750(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.3447(9)
_cell_length_b                   8.9864(5)
_cell_length_c                   9.2291(5)
_cell_measurement_reflns_used    2066
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1762
_cell_measurement_theta_min      3.2097
_cell_volume                     1596.31(15)
_computing_cell_refinement
;                                                                       
CrysAlisPro, Oxford Diffraction Ltd.,                                   
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)               
(compiled Nov  6 2009,16:24:50)                                         
;
_computing_data_collection
;                                                                       
CrysAlisPro, Oxford Diffraction Ltd.,                                   
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)               
(compiled Nov  6 2009,16:24:50)                                         
;
_computing_data_reduction
;                                                                       
CrysAlisPro, Oxford Diffraction Ltd.,                                   
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)               
(compiled Nov  6 2009,16:24:50)                                         
;
_computing_molecular_graphics
;                                                                       
 OLEX2: a complete structure solution, refinement and analysis program. 
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341                  
;
_computing_publication_material
;                                                                       
 OLEX2: a complete structure solution, refinement and analysis program. 
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341                  
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3864
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;                                                                        
CrysAlisPro, Oxford Diffraction Ltd.,                                    
Version 1.171.33.53 (release 17-11-2009 CrysAlis171 .NET)                
(compiled Nov 17 2009,16:58:22)                                          
Empirical absorption correction using spherical harmonics,               
 implemented in SCALE3 ABSPACK scaling algorithm.                        
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATELET
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2487
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0063P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0455
_reflns_number_gt                2217
_reflns_number_total             2487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101135r_si_001.cif
_cod_data_source_block           zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_absolute_configuration' value 'UNK' changed to 'unk'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scan'' was replaced
with the value 'multi-scan' 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_cell_volume        1596.32(14)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4502146