Methyl (<i>SR</i>)-10-chloro-1,2,3,4,5,6-hexahydro-6-hydroxy-8-methoxy-1-methyl-1,9-phenanthroline-6-carboxylate
Usman, Anwar; Razak, Ibrahim Abdul; Chantrapromma, Suchada; Fun, Hoong-Kun; Sarkar, Tarun K.; Basak, Sankar; Nigam, Gur Dayal; Acta Crystallographica Section C 57 (2001) 1116–1117; doi:10.1107/S0108270101010770

data_2012228
_publ_section_title
;Methyl
 (<i>SR</i>)-10-chloro-1,2,3,4,5,6-hexahydro-6-hydroxy-8-methoxy-1-methyl-1,9-phenanthroline-6-carboxylate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1116
_journal_page_last               1117
_journal_paper_doi               10.1107/S0108270101010770
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C16 H19 Cl N2 O4'
_chemical_formula_sum            'C16 H19 Cl N2 O4'
_chemical_formula_weight         338.78
_chemical_melting_point          426
_chemical_name_systematic
;
Methyl (SR)-10-chloro-1,2,3,4,5,6-hexahydro-6-hydroxy-8-methoxy-1-methyl-
1,9-phenanthroline-6-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                100.5740(10)
_cell_angle_beta                 101.7510(10)
_cell_angle_gamma                111.8820(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2081(4)
_cell_length_b                   9.4835(4)
_cell_length_c                   11.1287(6)
_cell_measurement_reflns_used    3323
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.95
_cell_volume                     846.14(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
'SHELXTL, PARST95 (Nardelli, 1995) and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .955
_diffrn_measured_fraction_theta_max .955
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .057
_diffrn_reflns_av_sigmaI/netI    .110
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6088
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .247
_exptl_absorpt_correction_T_max  .948
_exptl_absorpt_correction_T_min  .895
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             356
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .22
_refine_diff_density_max         .63
_refine_diff_density_min         -.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      .939
_refine_ls_R_factor_all          .111
_refine_ls_R_factor_gt           .076
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1071P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .209
_reflns_number_gt                2299
_reflns_number_total             3990
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1492.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '426K' was changed to '426' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '426K' was changed to '426' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012228
_cod_database_fobs_code          2012228