Charge density distribution of 3-(1-aminoethylidene)-2-methoxy-2-oxo-2,3-dihydro-2λ^5^-benzo[<i>e</i>][1,2]oxaphosphinin-4-one
Małecka, Magdalena; Mondal, Swastik; van Smaalen, Sander; Paulmann, Carsten; Acta Crystallographica Section B 69 (2013) 621–628; doi:10.1107/S2052519213027267

data_2105688
_publ_section_title
;
 Charge density distribution of
 3-(1-aminoethylidene)-2-methoxy-2-oxo-2,3-dihydro-2\l^5^-benzo[<i>e</i>][1,2]oxaphosphinin-4-one
;
_journal_coeditor_code           GW5021
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              621
_journal_page_last               628
_journal_paper_doi               10.1107/S2052519213027267
_journal_volume                  69
_journal_year                    2013
_chemical_formula_moiety         'C11 H12 N O4 P'
_chemical_formula_sum            'C11 H12 N O4 P'
_chemical_formula_weight         253.19
_chemical_name_systematic
; 
3-(1-amino-ethylidene)-2-methoxy-2-oxo-2,3-dihydro-2\l^5^-benzo[e][1,2]
oxaphosphinin-4-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-10-14 # Formatted by IUCr publCIF

;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2532(10)
_cell_length_b                   10.1555(16)
_cell_length_c                   12.6610(12)
_cell_measurement_temperature    100(2)
_cell_volume                     1189.8(3)
_computing_cell_refinement       'EVAL 15 (Schreurs, 2010)'
_computing_data_collection       'MarCCD (Paulmann & Morgenroth, 2006)'
_computing_data_reduction        'EVAL 15 (Schreurs, 2010)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'MarCCD detector'
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.60000
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            98994
_diffrn_reflns_theta_full        48.57
_diffrn_reflns_theta_max         48.57
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.233
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.028
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         14864
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.018
_refine_ls_R_factor_gt           0.015
_refine_ls_R_Fsqd_factor         0.023
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.017
_reflns_number_gt                16534
_reflns_number_total             17584
_reflns_threshold_expression     >2sigma(I)
_publcif_datablock.id            {718aa8e3-ed5f-43f6-b69b-30521a7c4ae0}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            gw5021.cif
_cod_data_source_block           I
_cod_database_code               2105688