Structural classification of metal complexes with three-coordinate centres.
Davis, Timothy L.; Watts, Joshua L.; Brown, Kenneth J.; Hewage, Jeewantha S.; Treleven, Alexander R.; Lindeman, Sergey V.; Gardinier, James R.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15408–15412; doi:10.1039/c5dt02773j

data_7036055
_publ_section_title
;
 Structural classification of metal complexes with three-coordinate
 centres.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15408
_journal_page_last               15412
_journal_paper_doi               10.1039/c5dt02773j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C38 H34 Ag2 N10, 2(B F4), 0.74(C3 H6 O), 0.62(C4 H10 O)'
_chemical_formula_sum            'C42.67 H44.58 Ag2 B2 F8 N10 O1.35'
_chemical_formula_weight         1108.55
_chemical_name_systematic
;
 ? 
;
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2015-05-13 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3085(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.35064(18)
_cell_length_b                   16.2471(3)
_cell_length_c                   29.6352(7)
_cell_measurement_reflns_used    15497
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.8470
_cell_measurement_theta_min      4.0110
_cell_volume                     4982.39(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
  1 omega  -46.00    2.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8413   37.0000  120.0000 48

  2 omega -117.00  -15.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8413  -37.0000  150.0000 102

  3 omega  -79.00  -16.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8413  125.0000   90.0000 63

  4 omega -101.00  -75.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000 -125.0000    0.0000 26

  5 omega  -62.00  -15.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  125.0000  -60.0000 47

  6 omega   35.00   83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326  -30.0000  -30.0000 48

  7 omega   88.00  176.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326   45.0000  150.0000 88

  8 omega   55.00   83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326  -30.0000    0.0000 28

  9 omega   29.00   55.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326  -30.0000   60.0000 26

 10 omega   24.00  103.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326  -94.0000  -60.0000 79

 11 omega  102.00  176.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326  125.0000    0.0000 74

 12 omega  109.00  163.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326   45.0000   60.0000 54

 13 omega -115.00  -11.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8413  -57.0000   30.0000 104

 14 omega -115.00  -11.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8413  -57.0000  -90.0000 104

 15 omega    1.00   83.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8413  -99.0000 -120.0000 82

 16 omega   77.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326   30.0000  -90.0000 101

 17 omega   77.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326   30.0000    0.0000 101

 18 omega   23.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326  -94.0000   90.0000 86

 19 omega   73.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326   77.0000 -180.0000 105

 20 omega   73.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326   77.0000   90.0000 105

 21 omega   29.00   87.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0326  -30.0000   90.0000 58
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1052081000
_diffrn_orient_matrix_UB_12      0.0388753000
_diffrn_orient_matrix_UB_13      0.0308007000
_diffrn_orient_matrix_UB_21      -0.1052284000
_diffrn_orient_matrix_UB_22      0.0396222000
_diffrn_orient_matrix_UB_23      0.0287844000
_diffrn_orient_matrix_UB_31      -0.0009451000
_diffrn_orient_matrix_UB_32      -0.0769232000
_diffrn_orient_matrix_UB_33      0.0304470000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44385
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.67
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.942
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2230
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.2939
_exptl_crystal_size_mid          0.1005
_exptl_crystal_size_min          0.0387
_refine_diff_density_max         1.699
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0602
_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^)+(0.1051P)^2^+7.0507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                8411
_reflns_number_total             9900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02773j3.cif
_cod_data_source_block           1_acetone_et2O
_cod_depositor_comments
'Adding full bibliography for 7036055--7036056.cif.'
_cod_original_cell_volume        4982.41(17)
_cod_database_code               7036055
_chemical_oxdiff_formula         '(C19 N9 H17 Ag B F4)2 C3 H6 O'
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1a(0.067) H1b(0.067) H2a(0.082) H2b(0.082) H21(0.063) H22(0.076)
 H23(0.07) H11(0.075) H12(0.08) H13(0.074) H37(0.061) H35(0.058) H36(0.057)
 H32(0.059) H33(0.061) H5(0.066) H6(0.069) H2(0.065) H3(0.06) H41(0.074)
 H42(0.085) H43(0.079) H51(0.069) H52(0.077) H53(0.072) H77(0.064) H73(0.071)
 H72(0.071) H76(0.071) H75(0.068) H63(0.064) H62(0.068) H66(0.074) H65(0.072)
 H2Sa(0.184) H2Sb(0.184) H2Sc(0.184) H3Sa(0.128) H3Sb(0.128) H3Sc(0.128)
 H4Sa(0.226) H4Sb(0.226) H5Sa(0.168) H5Sb(0.168) H5Sc(0.168) H6Sa(0.107)
 H6Sb(0.107) H7Sa(0.191) H7Sb(0.191) H7Sc(0.191)
 Fixed X: H1a(0.5444) H1b(0.6134) H2a(-0.0557) H2b(-0.0931) H21(0.1257)
 H22(0.3128) H23(0.5099) H11(0.2649) H12(0.4696) H13(0.5908) H37(0.5546)
 H35(0.3237) H36(0.3424) H32(0.6351) H33(0.6137) H5(0.3132) H6(0.3327)
 H2(0.721) H3(0.7009) H41(0.4157) H42(0.2415) H43(0.0378) H51(0.2482)
 H52(0.0315) H53(-0.0786) H77(-0.0224) H73(0.1094) H72(0.0784) H76(-0.0034)
 H75(0.0254) H63(-0.0862) H62(-0.1178) H66(0.0633) H65(0.0886) H2Sa(-0.024)
 H2Sb(-0.0213) H2Sc(0.0211) H3Sa(-0.3542) H3Sb(-0.2576) H3Sc(-0.2779)
 H4Sa(0.6131) H4Sb(0.6592) H5Sa(0.8437) H5Sb(0.7516) H5Sc(0.7853) H6Sa(0.4187)
 H6Sb(0.459) H7Sa(0.2526) H7Sb(0.3195) H7Sc(0.3379)
 Fixed Y: H1a(0.5607) H1b(0.5554) H2a(0.0088) H2b(-0.0045) H21(-0.1186) H22(-
 0.1705) H23(-0.1431) H11(-0.1605) H12(-0.2429) H13(-0.1942) H37(-0.0862)
 H35(0.055) H36(0.1954) H32(0.1547) H33(0.014) H5(0.3083) H6(0.4495) H2(0.4275)
 H3(0.2854) H41(0.6097) H42(0.6553) H43(0.6639) H51(0.7427) H52(0.8089)
 H53(0.7419) H77(0.6265) H73(0.4741) H72(0.339) H76(0.4136) H75(0.5506)
 H63(0.243) H62(0.105) H66(0.1318) H65(0.2742) H2Sa(-0.1502) H2Sb(-0.0568)
 H2Sc(-0.0784) H3Sa(-0.0773) H3Sb(-0.0611) H3Sc(-0.1526) H4Sa(0.7128)
 H4Sb(0.6495) H5Sa(0.6236) H5Sb(0.5787) H5Sc(0.6742) H6Sa(0.6789) H6Sb(0.6007)
 H7Sa(0.5995) H7Sb(0.5853) H7Sc(0.5189)
 Fixed Z: H1a(0.5975) H1b(0.6419) H2a(0.5776) H2b(0.6251) H21(0.5029)
 H22(0.4587) H23(0.5061) H11(0.7114) H12(0.7106) H13(0.6432) H37(0.5837)
 H35(0.5551) H36(0.5674) H32(0.6582) H33(0.6462) H5(0.6155) H6(0.6208)
 H2(0.6317) H3(0.6274) H41(0.7766) H42(0.828) H43(0.7805) H51(0.577)
 H52(0.5817) H53(0.6469) H77(0.7004) H73(0.7335) H72(0.7114) H76(0.5847)
 H75(0.6063) H63(0.6903) H62(0.6746) H66(0.5569) H65(0.5713) H2Sa(0.7462)
 H2Sb(0.7633) H2Sc(0.7131) H3Sa(0.7375) H3Sb(0.7794) H3Sc(0.7605) H4Sa(0.5284)
 H4Sb(0.4902) H5Sa(0.5357) H5Sb(0.5707) H5Sc(0.5769) H6Sa(0.5019) H6Sb(0.4726)
 H7Sa(0.5013) H7Sb(0.5499) H7Sc(0.5107)
;
_olex2_submission_special_instructions 'No special instructions were received'