Crystal structure of chloro-bis(1,10-phenanthroline)copper(II) o-aminobenzenesulfonate — methanol (2:3), [Cu(C12H8N2)2Cl]2[C6H3NO3S]2 · 3CH3OH, at 120 K
Bernard Tinant; François Robert; Yann Garcia; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 549–; doi:

data_8102791
_publ_section_title
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 Crystal structure of chloro-bis(1,10-phenanthroline)copper(II)
 o-aminobenzenesulfonate --- methanol (2:3),
 [Cu(C12H8N2)2Cl]2[C6H3NO3S]2 &#x00B7; 3CH3OH, at 120 K
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              549
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety
'2(C24 H16 Cl Cu N4), C6 H3 N O3 S, C6 H6 N O3 S, 3(C O)'
_chemical_formula_sum            'C63 H56 Cl2 Cu2 N10 O9 S2'
_chemical_formula_weight         1359.28
_chemical_name_systematic
; 
chloro-bis(1,10-phenanthroline)copper(II) 
o-aminobenzene sulfonate methanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.001(3)
_cell_length_b                   24.613(5)
_cell_length_c                   23.794(5)
_cell_measurement_reflns_used    123733
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      3.
_cell_volume                     5836(2)
_computing_cell_refinement       MAR
_computing_data_collection       MAR
_computing_data_reduction        MARHKL
_computing_molecular_graphics    'PLUTON [12]'
_computing_structure_refinement  'SHELXL-97 [11]'
_computing_structure_solution    'SHELXS-97 [10]'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '203 images, \D\F 3\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'RU200 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            123733
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         10434
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0747P)^2^+10.7141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                9357
_reflns_number_total             10434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3098.cff
_cod_data_source_block           rfdtent45vert
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               8102791