Crystal structure of dimethylformamide-diethanolateamine-dioxomolybdenum (VI), MoO~2~[O(CH~2~)~2~NH(CH~2~)~2~O][(CH~3~)~2~NCHO]
Zhang, Qingwei; Schulzke, Carola; Schmidt, Hans-Georg; Noltemeyer, Mathias; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 215–216; doi:

data_8102123
_publ_section_title
;
Crystal structure of dimethylformamide-diethanolateamine-dioxomolybdenum
(VI), MoO~2~[O(CH~2~)~2~NH(CH~2~)~2~O][(CH~3~)~2~NCHO]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              215
_journal_page_last               216
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     MoO2[O(CH2)2NH(CH2)2O][(CH3)2NCHO]
_chemical_formula_sum            'C7 H16 Mo N2 O5'
_chemical_formula_weight         304.16
_chemical_name_systematic
; 
dimethylformamide-diethanolateamine-dioxomolybdenum(VI)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 95.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.6514(13)
_cell_length_b                   12.862(3)
_cell_length_c                   25.968(5)
_cell_measurement_temperature    103(2)
_cell_volume                     2210.1(8)
_computing_molecular_graphics    'Diamond [11]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [4]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990) [3]'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       omega
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22638
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.7965
_exptl_absorpt_correction_T_min  0.7965
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0121P)^2^+7.2650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                2193
_reflns_number_total             2259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2006.cff
_cod_data_source_block           schu11
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8102123