2,7-Di-<i>tert</i>-butyl-9,9-dimethyl-4,5-bis(4-tritylanilinocarbonyl)-9<i>H</i>-xanthene methanol trisolvate monohydrate
Vysotsky, Myroslav O.; Schollmeyer, Dieter; Acta Crystallographica Section E 63 (2007) o169–o171; doi:10.1107/S1600536806051439

data_2211744
_publ_section_title
;2,7-Di-<i>tert</i>-butyl-9,9-dimethyl-4,5-bis(4-tritylanilinocarbonyl)-9<i>H</i>-xanthene
 methanol trisolvate monohydrate
;
_journal_coeditor_code           BT2215
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o169
_journal_page_last               o171
_journal_paper_doi               10.1107/S1600536806051439
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C75 H68 N2 O3 , 3C H4 O , H2 O'
_chemical_formula_moiety         'C75 H68 N2 O3 , 3C H4 O , H2 O'
_chemical_formula_sum            'C78 H82 N2 O7'
_chemical_formula_weight         1159.46
_chemical_name_systematic
;
2,7-Di-tert-butyl-9,9-dimethyl-4,5-bis(4-tritylanilinocarbonyl)-9H-xanthene
methanol trisolvate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                92.70(3)
_cell_angle_beta                 95.17(2)
_cell_angle_gamma                100.48(4)
_cell_formula_units_Z            2
_cell_length_a                   9.970(4)
_cell_length_b                   12.368(7)
_cell_length_c                   27.273(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      21
_cell_volume                     3287(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'CORINC (Dr\"ager & Gattow, 1971)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2003)'
_computing_publication_material  'publCIF (Westrip, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_sigmaI/netI    0.1190
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            13059
_diffrn_reflns_theta_full        70.07
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   '(CORINC; Dr\"ager & Gattow, 1971)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.617
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         12444
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.2133
_refine_ls_R_factor_gt           0.1433
_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^)+(0.1681P)^2^+10.925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.3423
_refine_ls_wR_factor_ref         0.3906
_reflns_number_gt                7152
_reflns_number_total             12444
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2215.cif
_cod_data_source_block           I
_cod_database_code               2211744
_cod_database_fobs_code          2211744