Chloro(nitrato)[1,4,7-tris(4-vinyl)benzyl-1,4,7-triazacyclononane]copper(II)
Deschamps, Jeffrey R.; Hartshorn, Christopher M.; Singh, Alok; Chang, Eddie L.; Acta Crystallographica Section E 58 (2002) m396–m398; doi:10.1107/S1600536802011613

data_2201549
_publ_section_title
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 Chloro(nitrato)[1,4,7-tris(4-vinyl)benzyl-1,4,7-triazacyclononane]copper(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m396
_journal_page_last               m398
_journal_paper_doi               10.1107/S1600536802011613
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu Cl (N1 O3) (C33 H39 N3)]'
_chemical_formula_moiety         'C33 H39 Cl Cu N4 O3'
_chemical_formula_sum            'C33 H39 Cl Cu N4 O3'
_chemical_formula_weight         638.67
_chemical_name_common            Cu([9]ane(Nvbz)~3~)NO~3~Cl
_chemical_name_systematic
;
Chloro(nitrato)[1,4,7-tris(4-vinyl)benzyl-1,4,7-triazacyclononane]copper(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 102.437(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7764(10)
_cell_length_b                   28.491(3)
_cell_length_c                   11.2790(12)
_cell_measurement_reflns_used    5031
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      56.538
_cell_measurement_theta_min      4.673
_cell_volume                     3067.9(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction
'SAINT (Bruker, 2000) and XPREP (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10947
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0.07
_diffrn_standards_interval_time  variable
_diffrn_standards_number         10947
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Bruker, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.219
_refine_ls_abs_structure_details '(Flack, 1983), 1798 Friedel pairs'
_refine_ls_abs_structure_Flack   0.011(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0335P)^2^+1.7291P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                5414
_reflns_number_total             5597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6143.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3068.0(6)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2201549
_cod_database_fobs_code          2201549