Synthesis and photochemical properties of a new molybdenum porphycene complex
Maeda, Daisuke; Shimakoshi, Hisashi; Abe, Masaaki; Hisaeda, Yoshio; Dalton Transactions  (2009) 140–145; doi:10.1039/b809262a

data_7000226
_publ_section_title
;
 Synthesis and photochemical properties of a new molybdenum porphycene
 complex
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              140
_journal_page_last               145
_journal_paper_doi               10.1039/b809262a
_journal_year                    2009
_chemical_formula_moiety         'C36 H44 N4 Mo O Cl, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H48 Cl5 Mo N4 O'
_chemical_formula_weight         849.99
_chemical_melting_point          'decomposition over 230'
_chemical_name_common            Mo(V)(O)(OEPc)Cl
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.731(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5973(9)
_cell_length_b                   7.5556(5)
_cell_length_c                   19.6397(13)
_cell_measurement_reflns_used    3301
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.70
_cell_volume                     1942.1(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2001)'
_computing_data_reduction        'SAINT (Bruker,2001)'
_computing_molecular_graphics    'SHELXTL (Bruker,2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14102
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        1.28
_diffrn_standards_interval_time  326
_diffrn_standards_number         117
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.9515
_exptl_absorpt_correction_T_min  0.8410
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0785P)^2^+1.4456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                3772
_reflns_number_total             4810
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b809262a.txt
_cod_data_source_block           p21c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7000226