Nitrato(1,4,7-trimethyl-1,4,7-triazacyclononane)copper(II) perchlorate
Batten, Stuart R.; Spiccia, Leone; Templar, Claire E.; Acta Crystallographica Section E 57 (2001) m265–m266; doi:10.1107/S1600536801008972

data_2200405
_publ_section_title
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 Nitrato(1,4,7-trimethyl-1,4,7-triazacyclononane)copper(II) perchlorate
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m265
_journal_page_last               m266
_journal_paper_doi               10.1107/S1600536801008972
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu (N O3) (C9 H21 N3)] Cl O4'
_chemical_formula_moiety         'Cu, C9 H21 N3, N O3, Cl O4'
_chemical_formula_sum            'C9 H21 Cl Cu N4 O7'
_chemical_formula_weight         396.29
_chemical_name_common
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Nitrato(1,4,7-trimethyl-1,4,7-triazacyclononane)copper(II) perchlorate
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_chemical_name_systematic
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Nitrato(1,4,7-trimethyl-1,4,7-triazacyclononane)copper(II) perchlorate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.55120(10)
_cell_length_b                   11.81720(10)
_cell_length_c                   15.0854(2)
_cell_measurement_reflns_used    18683
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.59
_cell_measurement_theta_min      2.19
_cell_volume                     1524.40(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full .982
_diffrn_measured_fraction_theta_max .982
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_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  .0303
_diffrn_reflns_av_sigmaI/netI    .0285
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18613
_diffrn_reflns_theta_full        32.59
_diffrn_reflns_theta_max         32.59
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_T_max  .535
_exptl_absorpt_correction_T_min  .471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             820
_exptl_crystal_size_max          .58
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .38
_refine_diff_density_max         1.261
_refine_diff_density_min         -.515
_refine_ls_abs_structure_details 'Flack (1983), 2287 Friedel pairs'
_refine_ls_abs_structure_Flack   .022(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         5357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          .0414
_refine_ls_R_factor_gt           .0371
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0365P)^2^+1.9698P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0917
_reflns_number_gt                5008
_reflns_number_total             5357
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6061.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2200405