Assembly of a M4L4 "folded-cube" using a T-shaped, right-angled ligand.
Elguraish, Ismail; Zhu, Kelong; Hernandez, Leslie A.; Amarne, Hazem; Luo, Jingwei; Vukotic, V. Nicholas; Loeb, Stephen J.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 898–902; doi:10.1039/c4dt03198a

data_7033210
_publ_section_title
;
 Assembly of a M4L4 &quot;folded-cube&quot; using a T-shaped, right-angled
 ligand.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              898
_journal_page_last               902
_journal_paper_doi               10.1039/c4dt03198a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C23 H15 F N4, C H Cl3'
_chemical_formula_sum            'C24 H16 Cl3 F N4'
_chemical_formula_weight         485.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2014-11-04
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2014-11-06 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                80.2999(11)
_cell_angle_beta                 89.0859(11)
_cell_angle_gamma                64.1607(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0898(3)
_cell_length_b                   10.2902(3)
_cell_length_c                   13.0414(4)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_max      73.82
_cell_measurement_theta_min      3.45
_cell_volume                     1079.91(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9705
_diffrn_measured_fraction_theta_max 0.9705
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15092
_diffrn_reflns_theta_full        73.8166
_diffrn_reflns_theta_max         73.82
_diffrn_reflns_theta_min         3.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.089
_exptl_absorpt_correction_T_max  0.6803
_exptl_absorpt_correction_T_min  0.5627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4938
_exptl_crystal_description       block
_exptl_crystal_F_000             499.4861
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform <html> <head> <title>Server cannot append header after HTTP headers have been sent.</title> <style> body {font-family:"Verdana";font-weight:normal;font-size: .7em;color:black;} p {font-family:"Verdana";font-weight:normal;color:black;margin-top: -5px} b {font-family:"Verdana";font-weight:bold;color:black;margin-top: -5px} H1 { font-family:"Verdana";font-weight:normal;font-size:18pt;color:red } H2 { font-family:"Verdana";font-weight:normal;font-size:14pt;color:maroon } pre {font-family:"Lucida Console";font-size: .9em} .marker {font-weight: bold; color: black;text-decoration: none;} .version {color: gray;} .error {margin-bottom: 10px;} .expandable { text-decoration:underline; font-weight:bold; color:navy; cursor:hand; } </style> </head> <body bgcolor="white"> <span><H1>Server Error in / Application.<hr width=100% size=1 color=silver></H1> <h2> <i>Server cannot append header after HTTP headers have been sent.</i> </h2></span> <font face="Arial, Helvetica, Geneva, SunSans-Regular, sans-serif > <b> Description: </b>An unhandled exception occurred during the execution of the current web request. Please review the stack trace for more information about the error and where it originated in the code. <br><br> <b> Exception Details: </b>System.Web.HttpException: Server cannot append header after HTTP headers have been sent.<br><br> <b>Source Error:</b> <br><br> <table width=100% bgcolor="#ffffcc"> <tr> <td> <code> An unhandled exception was generated during the execution of the current web request. Information regarding the origin and location of the exception can be identified using the exception stack trace below.</code> </td> </tr> </table> <br> <b>Stack Trace:</b> <br><br> <table width=100% bgcolor="#ffffcc"> <tr> <td> <code><pre> [HttpException (0x80004005): Server cannot append header after HTTP headers have been sent.] System.Web.HttpResponse.AppendHeader(String name, String value) +4419806 CCDC.Internet.Site.Code.CustomWebParts.CifDepositoryResult.CifDepositoryResultUserControl.ShowErrorPanel() +170 CCDC.Internet.Site.Code.CustomWebParts.CifDepositoryResult.CifDepositoryResultUserControl.GetCifFileContentAndHandleErrors(Int32 curatedDataReference) +172 CCDC.Internet.Site.Code.CustomWebParts.CifDepositoryResult.CifDepositoryResultUserControl.btnDownloadAll_OnClick(Object sender, EventArgs e) +1331 System.Web.UI.WebControls.Button.OnClick(EventArgs e) +115 System.Web.UI.WebControls.Button.RaisePostBackEvent(String eventArgument) +140 System.Web.UI.Page.RaisePostBackEvent(IPostBackEventHandler sourceControl, String eventArgument) +29 System.Web.UI.Page.ProcessRequestMain(Boolean includeStagesBeforeAsyncPoint, Boolean includeStagesAfterAsyncPoint) +2981 </pre></code> </td> </tr> </table> <br> <hr width=100% size=1 color=silver> <b>Version Information:</b>&nbsp;Microsoft .NET Framework Version:2.0.50727.5485; ASP.NET Version:2.0.50727.5483 </font> </body> </html> <!-- [HttpException]: Server cannot append header after HTTP headers have been sent. at System.Web.HttpResponse.AppendHeader(String name, String value) at CCDC.Internet.Site.Code.CustomWebParts.CifDepositoryResult.CifDepositoryResultUserControl.ShowErrorPanel() at CCDC.Internet.Site.Code.CustomWebParts.CifDepositoryResult.CifDepositoryResultUserControl.GetCifFileContentAndHandleErrors(Int32 curatedDataReference) at CCDC.Internet.Site.Code.CustomWebParts.CifDepositoryResult.CifDepositoryResultUserControl.btnDownloadAll_OnClick(Object sender, EventArgs e) at System.Web.UI.WebControls.Button.OnClick(EventArgs e) at System.Web.UI.WebControls.Button.RaisePostBackEvent(String eventArgument) at System.Web.UI.Page.RaisePostBackEvent(IPostBackEventHandler sourceControl, String eventArgument) at System.Web.UI.Page.ProcessRequestMain(Boolean includeStagesBeforeAsyncPoint, Boolean includeStagesAfterAsyncPoint) [HttpUnhandledException]: Exception of type System.Web.HttpUnhandledException was thrown. at System.Web.UI.Page.HandleError(Exception e) at System.Web.UI.Page.ProcessRequestMain(Boolean includeStagesBeforeAsyncPoint, Boolean includeStagesAfterAsyncPoint) at System.Web.UI.Page.ProcessRequest(Boolean includeStagesBeforeAsyncPoint, Boolean includeStagesAfterAsyncPoint) at System.Web.UI.Page.ProcessRequest() at System.Web.UI.Page.ProcessRequest(HttpContext context) at ASP.ONECOLUMNPAGELAYOUT_ASPX__1831996687.ProcessRequest(HttpContext context) at Microsoft.SharePoint.Publishing.TemplateRedirectionPage.ProcessRequest(HttpContext context) at System.Web.HttpApplication.CallHandlerExecutionStep.System.Web.HttpApplication.IExecutionStep.Execute() at System.Web.HttpApplication.ExecuteStep(IExecutionStep step, Boolean& completedSynchronously) --><!-- This error page might contain sensitive information because ASP.NET is configured to show verbose error messages using &lt;customErrors mode="Off"/&gt;. Consider using &lt;customErrors mode="On"/&gt; or &lt;customErrors mode="RemoteOnly"/&gt; in production environments.-->'
_refine_diff_density_max         0.9583
_refine_diff_density_min         -0.8145
_refine_diff_density_rms         0.0946
_refine_ls_d_res_high            0.8027
_refine_ls_d_res_low             12.8279
_refine_ls_goodness_of_fit_ref   1.0513
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0513
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1057P)^2^+0.5650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1578
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3828
_reflns_number_total             4246
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c4dt03198a2.cif
_cod_data_source_block           cu_ie004_0m
_cod_depositor_comments          'Adding full bibliography for 7033210.cif.'
_cod_database_code               7033210
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C1S(H1S)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2a), C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23)
;
_shelx_res_checksum              84607